(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

C118H199N21O25S2 — CID 159880731

About (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (PubChem CID 159880731) has the molecular formula C118H199N21O25S2 and a molecular weight of 2376.15 g/mol. Its IUPAC name is (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

Molecular Properties

• Compound Name: (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• PubChem CID: 159880731
• Molecular Formula: C118H199N21O25S2
• Molecular Weight: 2376.15 g/mol
• Exact Mass: 2374.44
• IUPAC Name: (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC(CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)CC.[H]/N=C(\N)CCCC[C@H](NC(=O)C1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)C[C@H](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(N)=O)[C@@H](C)O
• InChI: InChI=1S/C71H120N16O17S.C47H79N5O8S/c1-40(2)32-53(62(76)96)84-65(99)46(18-14-29-79-71(77)78)36-57(91)51(34-44-22-24-47(90)25-23-44)82-64(98)45(17-11-13-28-73)35-58(92)52(38-61(94)95)83-66(100)48(43(6)89)37-59(93)49(26-31-105-7)80-68(102)55(39-88)86-67(101)50(19-8-9-21-60(74)75)81-69(103)56-20-15-30-87(56)70(104)54(33-41(3)4)85-63(97)42(5)16-10-12-27-72;1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-45(58)50-39(30-32-61-3)42(55)27-29-46(59)51-40(33-35-22-25-37(53)26-23-35)43(56)34-36(24-28-44(49)57)47(60)52-38(41(54)5-2)20-18-19-31-48/h22-25,40-43,45-46,48-56,88-90H,8-21,26-39,72-73H2,1-7H3,(H3,74,75)(H2,76,96)(H,80,102)(H,81,103)(H,82,98)(H,83,100)(H,84,99)(H,85,97)(H,86,101)(H,94,95)(H4,77,78,79);22-23,25-26,36,38-40,53H,4-21,24,27-34,48H2,1-3H3,(H2,49,57)(H,50,58)(H,51,59)(H,52,60)/t42-,43+,45+,46+,48-,49-,50-,51-,52-,53-,54-,55-,56?;36?,38-,39-,40-/m00/s1
• InChIKey: NTMJLFKUKDPGJA-IEMOZGPSSA-N
• XLogP: 6.59
• TPSA: 810.46 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 94
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2376.15
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The IUPAC name of (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (CID 159880731) is (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

What is the SMILES notation for (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The canonical SMILES for (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC(CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)CC.[H]/N=C(\N)CCCC[C@H](NC(=O)C1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)C[C@H](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(N)=O)[C@@H](C)O.

What is the InChIKey of (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The InChIKey is NTMJLFKUKDPGJA-IEMOZGPSSA-N. The full InChI is InChI=1S/C71H120N16O17S.C47H79N5O8S/c1-40(2)32-53(62(76)96)84-65(99)46(18-14-29-79-71(77)78)36-57(91)51(34-44-22-24-47(90)25-23-44)82-64(98)45(17-11-13-28-73)35-58(92)52(38-61(94)95)83-66(100)48(43(6)89)37-59(93)49(26-31-105-7)80-68(102)55(39-88)86-67(101)50(19-8-9-21-60(74)75)81-69(103)56-20-15-30-87(56)70(104)54(33-41(3)4)85-63(97)42(5)16-10-12-27-72;1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-45(58)50-39(30-32-61-3)42(55)27-29-46(59)51-40(33-35-22-25-37(53)26-23-35)43(56)34-36(24-28-44(49)57)47(60)52-38(41(54)5-2)20-18-19-31-48/h22-25,40-43,45-46,48-56,88-90H,8-21,26-39,72-73H2,1-7H3,(H3,74,75)(H2,76,96)(H,80,102)(H,81,103)(H,82,98)(H,83,100)(H,84,99)(H,85,97)(H,86,101)(H,94,95)(H4,77,78,79);22-23,25-26,36,38-40,53H,4-21,24,27-34,48H2,1-3H3,(H2,49,57)(H,50,58)(H,51,59)(H,52,60)/t42-,43+,45+,46+,48-,49-,50-,51-,52-,53-,54-,55-,56?;36?,38-,39-,40-/m00/s1.

What are the key properties of (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide has a molecular weight of 2376.15 g/mol, XLogP of 6.59, 94 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S)-2-[[(2S)-7-amino-2-[[1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is sourced from PubChem (CID 159880731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).