N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide

C55H104N8O8 — CID 58528467

About N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide

N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide (PubChem CID 58528467) has the molecular formula C55H104N8O8 and a molecular weight of 1005.48 g/mol. Its IUPAC name is N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide
• PubChem CID: 58528467
• Molecular Formula: C55H104N8O8
• Molecular Weight: 1005.48 g/mol
• Exact Mass: 1004.80
• IUPAC Name: N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C)CC(C)C)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C55H104N8O8/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-29-50(68)61-45(28-26-31-59-55(57)58)48(66)36-44(39(6)7)54(71)62-46(33-38(4)5)47(65)34-40(8)52(69)63-51(42(10)64)49(67)35-43(27-24-25-30-56)53(70)60-41(9)32-37(2)3/h37-46,51,64H,11-36,56H2,1-10H3,(H,60,70)(H,61,68)(H,62,71)(H,63,69)(H4,57,58,59)/t40-,41-,42-,43-,44+,45+,46+,51+/m1/s1
• InChIKey: NDWWVFSFHOBTPE-JFTOHDDYSA-N
• XLogP: 7.48
• TPSA: 278.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.48
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide?

The IUPAC name of N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide (CID 58528467) is N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide.

What is the SMILES notation for N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide?

The canonical SMILES for N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C)CC(C)C)[C@@H](C)O)C(C)C.

What is the InChIKey of N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide?

The InChIKey is NDWWVFSFHOBTPE-JFTOHDDYSA-N. The full InChI is InChI=1S/C55H104N8O8/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-29-50(68)61-45(28-26-31-59-55(57)58)48(66)36-44(39(6)7)54(71)62-46(33-38(4)5)47(65)34-40(8)52(69)63-51(42(10)64)49(67)35-43(27-24-25-30-56)53(70)60-41(9)32-37(2)3/h37-46,51,64H,11-36,56H2,1-10H3,(H,60,70)(H,61,68)(H,62,71)(H,63,69)(H4,57,58,59)/t40-,41-,42-,43-,44+,45+,46+,51+/m1/s1.

What are the key properties of N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide?

N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide has a molecular weight of 1005.48 g/mol, XLogP of 7.48, 44 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide is sourced from PubChem (CID 58528467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).