(2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid

C37H59N9O11 — CID 56671532

About (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 56671532) has the molecular formula C37H59N9O11 and a molecular weight of 805.93 g/mol. Its IUPAC name is (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 56671532
• Molecular Formula: C37H59N9O11
• Molecular Weight: 805.93 g/mol
• Exact Mass: 805.43
• IUPAC Name: (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H]1CCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C37H59N9O11/c1-20(2)30(37(56)57)45-35(54)27-14-15-28(49)41-19-29(50)40-17-7-5-9-26(34(53)46-31(21(3)47)36(55)44-27)43-33(52)25(8-4-6-16-38)42-32(51)24(39)18-22-10-12-23(48)13-11-22/h10-13,20-21,24-27,30-31,47-48H,4-9,14-19,38-39H2,1-3H3,(H,40,50)(H,41,49)(H,42,51)(H,43,52)(H,44,55)(H,45,54)(H,46,53)(H,56,57)/t21-,24-,25-,26+,27+,30-,31+/m0/s1
• InChIKey: YXBSNDKDSFZOQS-BCHBEZJBSA-N
• XLogP: -2.87
• TPSA: 333.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.93
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid (CID 56671532) is (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H]1CCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is YXBSNDKDSFZOQS-BCHBEZJBSA-N. The full InChI is InChI=1S/C37H59N9O11/c1-20(2)30(37(56)57)45-35(54)27-14-15-28(49)41-19-29(50)40-17-7-5-9-26(34(53)46-31(21(3)47)36(55)44-27)43-33(52)25(8-4-6-16-38)42-32(51)24(39)18-22-10-12-23(48)13-11-22/h10-13,20-21,24-27,30-31,47-48H,4-9,14-19,38-39H2,1-3H3,(H,40,50)(H,41,49)(H,42,51)(H,43,52)(H,44,55)(H,45,54)(H,46,53)(H,56,57)/t21-,24-,25-,26+,27+,30-,31+/m0/s1.

What are the key properties of (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 805.93 g/mol, XLogP of -2.87, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,5R,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-2-[(1S)-1-hydroxyethyl]-3,8,11,18-tetraoxo-1,4,9,12-tetrazacyclooctadecane-5-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 56671532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).