(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide

C118H201N23O25 — CID 161259610

About (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide

(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide (PubChem CID 161259610) has the molecular formula C118H201N23O25 and a molecular weight of 2342.04 g/mol. Its IUPAC name is (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
• PubChem CID: 161259610
• Molecular Formula: C118H201N23O25
• Molecular Weight: 2342.04 g/mol
• Exact Mass: 2340.52
• IUPAC Name: (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
• SMILES: CCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CO)NC.CCCCCCCCCCCCCCCC(=O)NC(C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(C)=O)C(C)C)[C@@H](C)O.CC[C@H](C)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[C@@H](C)CC)C(N)=O
• InChI: InChI=1S/C49H87N15O14.C46H78N6O8.C23H36N2O3/c1-5-36(66)34(25-42(73)74)64-43(75)27(2)21-37(67)28(3)61-44(76)30(12-8-18-58-47(51)52)23-38(68)32(14-10-20-60-49(55)56)62-45(77)29(11-6-7-17-50)22-39(69)33(15-16-41(71)72)63-46(78)31(13-9-19-59-48(53)54)24-40(70)35(26-65)57-4;1-6-7-8-9-10-11-12-13-14-15-16-17-21-26-41(58)51-43(34(5)55)45(60)52-42(32(2)3)40(57)29-36(28-35-23-19-18-20-24-35)44(59)50-38(25-22-27-49-46(47)48)39(56)30-37(31-53)33(4)54;1-6-15(3)17(5)23(28)25-20(13-18-11-9-8-10-12-18)21(26)14-19(22(24)27)16(4)7-2/h27-35,57,65H,5-26,50H2,1-4H3,(H,61,76)(H,62,77)(H,63,78)(H,64,75)(H,71,72)(H,73,74)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60);18-20,23-24,32,34,36-38,42-43,53,55H,6-17,21-22,25-31H2,1-5H3,(H,50,59)(H,51,58)(H,52,60)(H4,47,48,49);8-12,15-17,19-20H,6-7,13-14H2,1-5H3,(H2,24,27)(H,25,28)/t27-,28+,29-,30-,31-,32+,33+,34+,35+;34-,36-,37+,38+,42+,43?;15-,16-,17-,19?,20-/m110/s1
• InChIKey: VCJNFLWVVSHXOV-KFOKSARTSA-N
• XLogP: 4.95
• TPSA: 860.46 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 29
• Rotatable Bonds: 92
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2342.04
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	29

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 (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide?

The IUPAC name of (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide (CID 161259610) is (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide?

The canonical SMILES for (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide is CCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CO)NC.CCCCCCCCCCCCCCCC(=O)NC(C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(C)=O)C(C)C)[C@@H](C)O.CC[C@H](C)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[C@@H](C)CC)C(N)=O.

What is the InChIKey of (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide?

The InChIKey is VCJNFLWVVSHXOV-KFOKSARTSA-N. The full InChI is InChI=1S/C49H87N15O14.C46H78N6O8.C23H36N2O3/c1-5-36(66)34(25-42(73)74)64-43(75)27(2)21-37(67)28(3)61-44(76)30(12-8-18-58-47(51)52)23-38(68)32(14-10-20-60-49(55)56)62-45(77)29(11-6-7-17-50)22-39(69)33(15-16-41(71)72)63-46(78)31(13-9-19-59-48(53)54)24-40(70)35(26-65)57-4;1-6-7-8-9-10-11-12-13-14-15-16-17-21-26-41(58)51-43(34(5)55)45(60)52-42(32(2)3)40(57)29-36(28-35-23-19-18-20-24-35)44(59)50-38(25-22-27-49-46(47)48)39(56)30-37(31-53)33(4)54;1-6-15(3)17(5)23(28)25-20(13-18-11-9-8-10-12-18)21(26)14-19(22(24)27)16(4)7-2/h27-35,57,65H,5-26,50H2,1-4H3,(H,61,76)(H,62,77)(H,63,78)(H,64,75)(H,71,72)(H,73,74)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60);18-20,23-24,32,34,36-38,42-43,53,55H,6-17,21-22,25-31H2,1-5H3,(H,50,59)(H,51,58)(H,52,60)(H4,47,48,49);8-12,15-17,19-20H,6-7,13-14H2,1-5H3,(H2,24,27)(H,25,28)/t27-,28+,29-,30-,31-,32+,33+,34+,35+;34-,36-,37+,38+,42+,43?;15-,16-,17-,19?,20-/m110/s1.

What are the key properties of (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide?

(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide has a molecular weight of 2342.04 g/mol, XLogP of 4.95, 92 rotatable bonds, 24 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 161259610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).