N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide

C49H82N8O8 — CID 58528645

About N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide

N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide (PubChem CID 58528645) has the molecular formula C49H82N8O8 and a molecular weight of 911.24 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
• PubChem CID: 58528645
• Molecular Formula: C49H82N8O8
• Molecular Weight: 911.24 g/mol
• Exact Mass: 910.63
• IUPAC Name: N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)NC)[C@@H](C)O
• InChI: InChI=1S/C49H82N8O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-44(62)55-41(32-58)48(65)56-40(24-21-26-53-49(50)51)42(60)29-36(28-37-31-54-39-23-20-19-22-38(37)39)47(64)57-45(34(4)59)43(61)30-35(27-33(2)3)46(63)52-5/h19-20,22-23,31,33-36,40-41,45,54,58-59H,6-18,21,24-30,32H2,1-5H3,(H,52,63)(H,55,62)(H,56,65)(H,57,64)(H4,50,51,53)/t34-,35-,36-,40+,41+,45+/m1/s1
• InChIKey: UCYLWCSTTWRCNB-ZBPIIUSQSA-N
• XLogP: 5.02
• TPSA: 271.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.24
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide (CID 58528645) is N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)NC)[C@@H](C)O.

What is the InChIKey of N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide?

The InChIKey is UCYLWCSTTWRCNB-ZBPIIUSQSA-N. The full InChI is InChI=1S/C49H82N8O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-44(62)55-41(32-58)48(65)56-40(24-21-26-53-49(50)51)42(60)29-36(28-37-31-54-39-23-20-19-22-38(37)39)47(64)57-45(34(4)59)43(61)30-35(27-33(2)3)46(63)52-5/h19-20,22-23,31,33-36,40-41,45,54,58-59H,6-18,21,24-30,32H2,1-5H3,(H,52,63)(H,55,62)(H,56,65)(H,57,64)(H4,50,51,53)/t34-,35-,36-,40+,41+,45+/m1/s1.

What are the key properties of N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide?

N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide has a molecular weight of 911.24 g/mol, XLogP of 5.02, 36 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide is sourced from PubChem (CID 58528645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).