(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide

C74H138N30O13S — CID 157378111

About (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide

(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide (PubChem CID 157378111) has the molecular formula C74H138N30O13S and a molecular weight of 1688.18 g/mol. Its IUPAC name is (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide
• PubChem CID: 157378111
• Molecular Formula: C74H138N30O13S
• Molecular Weight: 1688.18 g/mol
• Exact Mass: 1687.08
• IUPAC Name: (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide
• SMILES: CCC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@@H](C)CC(C)C
• InChI: InChI=1S/C74H138N30O13S/c1-7-55(106)50(20-12-30-95-71(83)84)101-64(115)46(17-9-27-92-68(77)78)37-59(110)52(22-14-32-97-73(87)88)103-66(117)48(19-11-29-94-70(81)82)39-60(111)53(23-15-33-98-74(89)90)104-65(116)47(18-10-28-93-69(79)80)38-58(109)51(21-13-31-96-72(85)86)102-63(114)45(16-8-26-91-67(75)76)36-49(105)40-99-62(113)44(5)35-57(108)54(41-118-6)100-61(112)25-24-56(107)43(4)34-42(2)3/h42-48,50-54H,7-41H2,1-6H3,(H,99,113)(H,100,112)(H,101,115)(H,102,114)(H,103,117)(H,104,116)(H4,75,76,91)(H4,77,78,92)(H4,79,80,93)(H4,81,82,94)(H4,83,84,95)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)/t43-,44+,45?,46-,47-,48?,50+,51+,52+,53+,54-/m0/s1
• InChIKey: OVFLQOTXRVUJDI-JFLBZBTBSA-N
• XLogP: -4.77
• TPSA: 809.29 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 68
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.18
LogP ≤ 5	-4.77
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

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 (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide?

The IUPAC name of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide (CID 157378111) is (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide.

What is the SMILES notation for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide?

The canonical SMILES for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide is CCC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@@H](C)CC(C)C.

What is the InChIKey of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide?

The InChIKey is OVFLQOTXRVUJDI-JFLBZBTBSA-N. The full InChI is InChI=1S/C74H138N30O13S/c1-7-55(106)50(20-12-30-95-71(83)84)101-64(115)46(17-9-27-92-68(77)78)37-59(110)52(22-14-32-97-73(87)88)103-66(117)48(19-11-29-94-70(81)82)39-60(111)53(23-15-33-98-74(89)90)104-65(116)47(18-10-28-93-69(79)80)38-58(109)51(21-13-31-96-72(85)86)102-63(114)45(16-8-26-91-67(75)76)36-49(105)40-99-62(113)44(5)35-57(108)54(41-118-6)100-61(112)25-24-56(107)43(4)34-42(2)3/h42-48,50-54H,7-41H2,1-6H3,(H,99,113)(H,100,112)(H,101,115)(H,102,114)(H,103,117)(H,104,116)(H4,75,76,91)(H4,77,78,92)(H4,79,80,93)(H4,81,82,94)(H4,83,84,95)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)/t43-,44+,45?,46-,47-,48?,50+,51+,52+,53+,54-/m0/s1.

What are the key properties of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide?

(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide has a molecular weight of 1688.18 g/mol, XLogP of -4.77, 68 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 157378111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).