(2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide

C52H79N7O11 — CID 75202932

About (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide

(2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide (PubChem CID 75202932) has the molecular formula C52H79N7O11 and a molecular weight of 978.24 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide
• PubChem CID: 75202932
• Molecular Formula: C52H79N7O11
• Molecular Weight: 978.24 g/mol
• Exact Mass: 977.58
• IUPAC Name: (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide
• SMILES: CCCCCCCCCCO[C@@H]1O[C@H](C(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C52H79N7O11/c1-4-5-6-7-8-9-10-17-26-69-52-45(63)43(61)44(62)46(70-52)51(68)56-25-16-14-21-41(58-48(65)39(54)31-38-32(2)27-37(60)28-33(38)3)49(66)59-42(50(67)57-40(47(55)64)20-13-15-24-53)30-34-22-23-35-18-11-12-19-36(35)29-34/h11-12,18-19,22-23,27-29,39-46,52,60-63H,4-10,13-17,20-21,24-26,30-31,53-54H2,1-3H3,(H2,55,64)(H,56,68)(H,57,67)(H,58,65)(H,59,66)/t39-,40-,41+,42-,43-,44-,45+,46-,52+/m0/s1
• InChIKey: AGACFTBIBALLQW-AVRXZLJTSA-N
• XLogP: 2.59
• TPSA: 310.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.24
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide (CID 75202932) is (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide is CCCCCCCCCCO[C@@H]1O[C@H](C(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide?

The InChIKey is AGACFTBIBALLQW-AVRXZLJTSA-N. The full InChI is InChI=1S/C52H79N7O11/c1-4-5-6-7-8-9-10-17-26-69-52-45(63)43(61)44(62)46(70-52)51(68)56-25-16-14-21-41(58-48(65)39(54)31-38-32(2)27-37(60)28-33(38)3)49(66)59-42(50(67)57-40(47(55)64)20-13-15-24-53)30-34-22-23-35-18-11-12-19-36(35)29-34/h11-12,18-19,22-23,27-29,39-46,52,60-63H,4-10,13-17,20-21,24-26,30-31,53-54H2,1-3H3,(H2,55,64)(H,56,68)(H,57,67)(H,58,65)(H,59,66)/t39-,40-,41+,42-,43-,44-,45+,46-,52+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide?

(2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide has a molecular weight of 978.24 g/mol, XLogP of 2.59, 31 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohexyl]-6-decoxy-3,4,5-trihydroxyoxane-2-carboxamide is sourced from PubChem (CID 75202932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).