(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]-3,4,5-trihydroxy-6-octoxyoxane-2-carboxamide

C50H75N7O11 — CID 75202810

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]-3,4,5-trihydroxy-6-octoxyoxane-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]-3,4,5-trihydroxy-6-octoxyoxane-2-carboxamide (PubChem CID 75202810) has the molecular formula C50H75N7O11 and a molecular weight of 950.19 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]-3,4,5-trihydroxy-6-octoxyoxane-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]-3,4,5-trihydroxy-6-octoxyoxane-2-carboxamide
• PubChem CID: 75202810
• Molecular Formula: C50H75N7O11
• Molecular Weight: 950.19 g/mol
• Exact Mass: 949.55
• 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]-3,4,5-trihydroxy-6-octoxyoxane-2-carboxamide
• SMILES: CCCCCCCCO[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/C50H75N7O11/c1-4-5-6-7-8-15-24-67-50-43(61)41(59)42(60)44(68-50)49(66)54-23-14-12-19-39(56-46(63)37(52)29-36-30(2)25-35(58)26-31(36)3)47(64)57-40(48(65)55-38(45(53)62)18-11-13-22-51)28-32-20-21-33-16-9-10-17-34(33)27-32/h9-10,16-17,20-21,25-27,37-44,50,58-61H,4-8,11-15,18-19,22-24,28-29,51-52H2,1-3H3,(H2,53,62)(H,54,66)(H,55,65)(H,56,63)(H,57,64)/t37-,38-,39+,40-,41-,42-,43+,44-,50+/m0/s1
• InChIKey: ZAYHSCCNJRKSBF-BDPXKFDZSA-N
• XLogP: 1.81
• TPSA: 310.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.19
LogP ≤ 5	1.81
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]-3,4,5-trihydroxy-6-octoxyoxane-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]-3,4,5-trihydroxy-6-octoxyoxane-2-carboxamide (CID 75202810) 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]-3,4,5-trihydroxy-6-octoxyoxane-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]-3,4,5-trihydroxy-6-octoxyoxane-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]-3,4,5-trihydroxy-6-octoxyoxane-2-carboxamide is CCCCCCCCO[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]-3,4,5-trihydroxy-6-octoxyoxane-2-carboxamide?

The InChIKey is ZAYHSCCNJRKSBF-BDPXKFDZSA-N. The full InChI is InChI=1S/C50H75N7O11/c1-4-5-6-7-8-15-24-67-50-43(61)41(59)42(60)44(68-50)49(66)54-23-14-12-19-39(56-46(63)37(52)29-36-30(2)25-35(58)26-31(36)3)47(64)57-40(48(65)55-38(45(53)62)18-11-13-22-51)28-32-20-21-33-16-9-10-17-34(33)27-32/h9-10,16-17,20-21,25-27,37-44,50,58-61H,4-8,11-15,18-19,22-24,28-29,51-52H2,1-3H3,(H2,53,62)(H,54,66)(H,55,65)(H,56,63)(H,57,64)/t37-,38-,39+,40-,41-,42-,43+,44-,50+/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]-3,4,5-trihydroxy-6-octoxyoxane-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]-3,4,5-trihydroxy-6-octoxyoxane-2-carboxamide has a molecular weight of 950.19 g/mol, XLogP of 1.81, 29 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]-3,4,5-trihydroxy-6-octoxyoxane-2-carboxamide is sourced from PubChem (CID 75202810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).