(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)

C184H318N38O38S2 — CID 158261314

About (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)

(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid) (PubChem CID 158261314) has the molecular formula C184H318N38O38S2 and a molecular weight of 3734.93 g/mol. Its IUPAC name is (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid).

Molecular Properties

• Compound Name: (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)
• PubChem CID: 158261314
• Molecular Formula: C184H318N38O38S2
• Molecular Weight: 3734.93 g/mol
• Exact Mass: 3732.36
• IUPAC Name: (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)
• SMILES: CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC.CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC.CSCC[C@H](NC(=O)[C@@H](C)CO)C(=O)CC(C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O.CSCC[C@H](NC(=O)[C@@H](C)CO)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CC(CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/2C54H85N11O14S.C39H76N8O5.C37H72N8O5/c2*1-30(2)19-41(46(71)24-36(49(56)75)21-37-27-59-29-61-37)63-52(78)35(10-8-17-60-54(57)58)23-44(69)42(20-33-11-13-38(68)14-12-33)64-51(77)34(9-6-7-16-55)22-45(70)43(26-48(73)74)65-53(79)39(32(4)67)25-47(72)40(15-18-80-5)62-50(76)31(3)28-66;1-5-7-8-9-10-11-12-13-14-23-36(50)45-33(21-16-18-25-41)38(52)47-32(20-15-17-24-40)35(49)28-30(27-29(3)4)37(51)46-31(34(48)6-2)22-19-26-44-39(42)43;1-5-7-8-9-10-11-12-21-34(48)43-31(19-14-16-23-39)36(50)45-30(18-13-15-22-38)33(47)26-28(25-27(3)4)35(49)44-29(32(46)6-2)20-17-24-42-37(40)41/h2*11-14,27,29-32,34-36,39-43,66-68H,6-10,15-26,28,55H2,1-5H3,(H2,56,75)(H,59,61)(H,62,76)(H,63,78)(H,64,77)(H,65,79)(H,73,74)(H4,57,58,60);29-33H,5-28,40-41H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H4,42,43,44);27-31H,5-26,38-39H2,1-4H3,(H,43,48)(H,44,49)(H,45,50)(H4,40,41,42)/t31-,32+,34?,35?,36+,39-,40-,41-,42-,43-;31-,32+,34+,35+,36+,39?,40-,41-,42-,43-;30-,31+,32+,33+;28-,29+,30+,31+/m0011/s1
• InChIKey: GHXBRLFSZBKTNM-JHXVVRINSA-N
• XLogP: 7.95
• TPSA: 1365.48 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 50
• Rotatable Bonds: 150
• Heavy Atoms: 262
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3734.93
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)?

The IUPAC name of (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid) (CID 158261314) is (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid).

What is the SMILES notation for (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)?

The canonical SMILES for (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid) is CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC.CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC.CSCC[C@H](NC(=O)[C@@H](C)CO)C(=O)CC(C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O.CSCC[C@H](NC(=O)[C@@H](C)CO)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CC(CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)?

The InChIKey is GHXBRLFSZBKTNM-JHXVVRINSA-N. The full InChI is InChI=1S/2C54H85N11O14S.C39H76N8O5.C37H72N8O5/c2*1-30(2)19-41(46(71)24-36(49(56)75)21-37-27-59-29-61-37)63-52(78)35(10-8-17-60-54(57)58)23-44(69)42(20-33-11-13-38(68)14-12-33)64-51(77)34(9-6-7-16-55)22-45(70)43(26-48(73)74)65-53(79)39(32(4)67)25-47(72)40(15-18-80-5)62-50(76)31(3)28-66;1-5-7-8-9-10-11-12-13-14-23-36(50)45-33(21-16-18-25-41)38(52)47-32(20-15-17-24-40)35(49)28-30(27-29(3)4)37(51)46-31(34(48)6-2)22-19-26-44-39(42)43;1-5-7-8-9-10-11-12-21-34(48)43-31(19-14-16-23-39)36(50)45-30(18-13-15-22-38)33(47)26-28(25-27(3)4)35(49)44-29(32(46)6-2)20-17-24-42-37(40)41/h2*11-14,27,29-32,34-36,39-43,66-68H,6-10,15-26,28,55H2,1-5H3,(H2,56,75)(H,59,61)(H,62,76)(H,63,78)(H,64,77)(H,65,79)(H,73,74)(H4,57,58,60);29-33H,5-28,40-41H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H4,42,43,44);27-31H,5-26,38-39H2,1-4H3,(H,43,48)(H,44,49)(H,45,50)(H4,40,41,42)/t31-,32+,34?,35?,36+,39-,40-,41-,42-,43-;31-,32+,34+,35+,36+,39?,40-,41-,42-,43-;30-,31+,32+,33+;28-,29+,30+,31+/m0011/s1.

What are the key properties of (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)?

(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid) has a molecular weight of 3734.93 g/mol, XLogP of 7.95, 150 rotatable bonds, 40 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid) is sourced from PubChem (CID 158261314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).