(5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide

C51H70N10O10 — CID 177429037

About (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide

(5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide (PubChem CID 177429037) has the molecular formula C51H70N10O10 and a molecular weight of 983.18 g/mol. Its IUPAC name is (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide
• PubChem CID: 177429037
• Molecular Formula: C51H70N10O10
• Molecular Weight: 983.18 g/mol
• Exact Mass: 982.53
• IUPAC Name: (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide
• SMILES: C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CCCCC(C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
• InChI: InChI=1S/C51H70N10O10/c1-30(63)43(29-62)60-47(67)39-22-12-11-21-38(55-45(65)36(53)25-32-15-5-3-6-16-32)46(66)58-41(26-33-17-7-4-8-18-33)49(69)59-42(27-34-28-54-37-20-10-9-19-35(34)37)50(70)56-40(23-13-14-24-52)48(68)61-44(31(2)64)51(71)57-39/h3-10,15-20,28,30-31,36,38-44,54,62-64H,11-14,21-27,29,52-53H2,1-2H3,(H,55,65)(H,56,70)(H,57,71)(H,58,66)(H,59,69)(H,60,67)(H,61,68)/t30-,31-,36-,38+,39?,40+,41?,42-,43-,44?/m1/s1
• InChIKey: CEZMHJBDTNBHJJ-OPMHVMPSSA-N
• XLogP: -0.63
• TPSA: 332.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.18
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	13
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 (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide?

The IUPAC name of (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide (CID 177429037) is (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide.

What is the SMILES notation for (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide?

The canonical SMILES for (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide is C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CCCCC(C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.

What is the InChIKey of (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide?

The InChIKey is CEZMHJBDTNBHJJ-OPMHVMPSSA-N. The full InChI is InChI=1S/C51H70N10O10/c1-30(63)43(29-62)60-47(67)39-22-12-11-21-38(55-45(65)36(53)25-32-15-5-3-6-16-32)46(66)58-41(26-33-17-7-4-8-18-33)49(69)59-42(27-34-28-54-37-20-10-9-19-35(34)37)50(70)56-40(23-13-14-24-52)48(68)61-44(31(2)64)51(71)57-39/h3-10,15-20,28,30-31,36,38-44,54,62-64H,11-14,21-27,29,52-53H2,1-2H3,(H,55,65)(H,56,70)(H,57,71)(H,58,66)(H,59,69)(H,60,67)(H,61,68)/t30-,31-,36-,38+,39?,40+,41?,42-,43-,44?/m1/s1.

What are the key properties of (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide?

(5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide has a molecular weight of 983.18 g/mol, XLogP of -0.63, 17 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide is sourced from PubChem (CID 177429037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).