(2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide

C55H70N10O10 — CID 46915388

About (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide

(2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide (PubChem CID 46915388) has the molecular formula C55H70N10O10 and a molecular weight of 1031.22 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide
• PubChem CID: 46915388
• Molecular Formula: C55H70N10O10
• Molecular Weight: 1031.22 g/mol
• Exact Mass: 1030.53
• IUPAC Name: (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
• InChI: InChI=1S/C55H70N10O10/c1-32(67)47(31-66)64-51(71)43-24-11-10-23-42(59-49(69)40(57)27-34-15-4-3-5-16-34)50(70)62-45(28-36-19-14-18-35-17-6-7-20-38(35)36)54(74)63-46(29-37-30-58-41-22-9-8-21-39(37)41)53(73)60-44(25-12-13-26-56)52(72)65-48(33(2)68)55(75)61-43/h3-11,14-22,30,32-33,40,42-48,58,66-68H,12-13,23-29,31,56-57H2,1-2H3,(H,59,69)(H,60,73)(H,61,75)(H,62,70)(H,63,74)(H,64,71)(H,65,72)/b11-10-/t32-,33-,40-,42+,43+,44+,45+,46-,47-,48+/m1/s1
• InChIKey: SATBKLONFPAXLX-IJROBSLXSA-N
• XLogP: 0.30
• TPSA: 332.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.22
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide (CID 46915388) is (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide?

The InChIKey is SATBKLONFPAXLX-IJROBSLXSA-N. The full InChI is InChI=1S/C55H70N10O10/c1-32(67)47(31-66)64-51(71)43-24-11-10-23-42(59-49(69)40(57)27-34-15-4-3-5-16-34)50(70)62-45(28-36-19-14-18-35-17-6-7-20-38(35)36)54(74)63-46(29-37-30-58-41-22-9-8-21-39(37)41)53(73)60-44(25-12-13-26-56)52(72)65-48(33(2)68)55(75)61-43/h3-11,14-22,30,32-33,40,42-48,58,66-68H,12-13,23-29,31,56-57H2,1-2H3,(H,59,69)(H,60,73)(H,61,75)(H,62,70)(H,63,74)(H,64,71)(H,65,72)/b11-10-/t32-,33-,40-,42+,43+,44+,45+,46-,47-,48+/m1/s1.

What are the key properties of (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide?

(2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide has a molecular weight of 1031.22 g/mol, XLogP of 0.30, 17 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide is sourced from PubChem (CID 46915388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).