(2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide

C110H200N26O21 — CID 159060598

About (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide

(2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide (PubChem CID 159060598) has the molecular formula C110H200N26O21 and a molecular weight of 2222.97 g/mol. Its IUPAC name is (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide
• PubChem CID: 159060598
• Molecular Formula: C110H200N26O21
• Molecular Weight: 2222.97 g/mol
• Exact Mass: 2221.54
• IUPAC Name: (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](C)CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)NCC(N)=O)C(C)C.CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)CC)C(C)C)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C79H142N16O14.C31H58N10O7/c1-16-19-20-21-22-23-24-25-26-27-28-29-30-37-67(101)90-60(42-48(6)7)74(106)89-54(15)70(102)94-69(51(12)17-2)76(108)93-68(50(10)11)75(107)91-58(35-32-39-86-79(83)84)77(109)95-40-33-36-61(95)65(99)46-57(49(8)9)73(105)88-53(14)64(98)44-56(45-66(80)100)72(104)87-52(13)63(97)43-55(34-31-38-85-78(81)82)71(103)92-59(41-47(4)5)62(96)18-3;1-17(2)12-22(40-27(46)19(5)8-6-10-37-30(33)34)23(43)13-20(9-7-11-38-31(35)36)29(48)41-26(18(3)4)24(44)14-21(16-42)28(47)39-15-25(32)45/h47-61,68-69H,16-46H2,1-15H3,(H2,80,100)(H,87,104)(H,88,105)(H,89,106)(H,90,101)(H,91,107)(H,92,103)(H,93,108)(H,94,102)(H4,81,82,85)(H4,83,84,86);17-22,26,42H,6-16H2,1-5H3,(H2,32,45)(H,39,47)(H,40,46)(H,41,48)(H4,33,34,37)(H4,35,36,38)/t51-,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,68-,69-;19-,20+,21-,22-,26-/m00/s1
• InChIKey: JYKLOPFNPXGRBZ-GNEURZHDSA-N
• XLogP: 3.68
• TPSA: 806.84 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 84
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.97
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

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 (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide?

The IUPAC name of (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide (CID 159060598) is (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide.

What is the SMILES notation for (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide?

The canonical SMILES for (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide is CC(C)C[C@H](NC(=O)[C@@H](C)CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)NCC(N)=O)C(C)C.CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)CC)C(C)C)C(C)C)[C@@H](C)CC.

What is the InChIKey of (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide?

The InChIKey is JYKLOPFNPXGRBZ-GNEURZHDSA-N. The full InChI is InChI=1S/C79H142N16O14.C31H58N10O7/c1-16-19-20-21-22-23-24-25-26-27-28-29-30-37-67(101)90-60(42-48(6)7)74(106)89-54(15)70(102)94-69(51(12)17-2)76(108)93-68(50(10)11)75(107)91-58(35-32-39-86-79(83)84)77(109)95-40-33-36-61(95)65(99)46-57(49(8)9)73(105)88-53(14)64(98)44-56(45-66(80)100)72(104)87-52(13)63(97)43-55(34-31-38-85-78(81)82)71(103)92-59(41-47(4)5)62(96)18-3;1-17(2)12-22(40-27(46)19(5)8-6-10-37-30(33)34)23(43)13-20(9-7-11-38-31(35)36)29(48)41-26(18(3)4)24(44)14-21(16-42)28(47)39-15-25(32)45/h47-61,68-69H,16-46H2,1-15H3,(H2,80,100)(H,87,104)(H,88,105)(H,89,106)(H,90,101)(H,91,107)(H,92,103)(H,93,108)(H,94,102)(H4,81,82,85)(H4,83,84,86);17-22,26,42H,6-16H2,1-5H3,(H2,32,45)(H,39,47)(H,40,46)(H,41,48)(H4,33,34,37)(H4,35,36,38)/t51-,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,68-,69-;19-,20+,21-,22-,26-/m00/s1.

What are the key properties of (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide?

(2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide has a molecular weight of 2222.97 g/mol, XLogP of 3.68, 84 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide is sourced from PubChem (CID 159060598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).