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

C48H90N20O9S — CID 159113232

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

(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(5S)-5-[[(2R)-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanamide (PubChem CID 159113232) has the molecular formula C48H90N20O9S and a molecular weight of 1123.45 g/mol. Its IUPAC name is (2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(5S)-5-[[(2R)-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(5S)-5-[[(2R)-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanamide
• PubChem CID: 159113232
• Molecular Formula: C48H90N20O9S
• Molecular Weight: 1123.45 g/mol
• Exact Mass: 1122.69
• IUPAC Name: (2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(5S)-5-[[(2R)-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]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@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCC(=O)[C@H](C)NC(=O)C(CSC)CC(=O)CNC
• InChI: InChI=1S/C48H90N20O9S/c1-5-36(70)33(13-8-20-62-46(53)54)67-41(75)30(12-7-19-61-45(51)52)25-39(73)35(15-10-22-64-48(57)58)68-42(76)29(11-6-18-60-44(49)50)24-38(72)34(14-9-21-63-47(55)56)66-40(74)17-16-37(71)28(2)65-43(77)31(27-78-4)23-32(69)26-59-3/h28-31,33-35,59H,5-27H2,1-4H3,(H,65,77)(H,66,74)(H,67,75)(H,68,76)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)/t28-,29-,30-,31?,33+,34+,35+/m0/s1
• InChIKey: YECIUMUWGMQCLP-RVLQTRRGSA-N
• XLogP: -4.15
• TPSA: 535.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 45
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.45
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(5S)-5-[[(2R)-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanamide?

The IUPAC name of (2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(5S)-5-[[(2R)-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanamide (CID 159113232) is (2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(5S)-5-[[(2R)-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanamide.

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

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

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

The InChIKey is YECIUMUWGMQCLP-RVLQTRRGSA-N. The full InChI is InChI=1S/C48H90N20O9S/c1-5-36(70)33(13-8-20-62-46(53)54)67-41(75)30(12-7-19-61-45(51)52)25-39(73)35(15-10-22-64-48(57)58)68-42(76)29(11-6-18-60-44(49)50)24-38(72)34(14-9-21-63-47(55)56)66-40(74)17-16-37(71)28(2)65-43(77)31(27-78-4)23-32(69)26-59-3/h28-31,33-35,59H,5-27H2,1-4H3,(H,65,77)(H,66,74)(H,67,75)(H,68,76)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)/t28-,29-,30-,31?,33+,34+,35+/m0/s1.

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

(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(5S)-5-[[(2R)-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanamide has a molecular weight of 1123.45 g/mol, XLogP of -4.15, 45 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(5S)-5-[[(2R)-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 159113232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).