(2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid

C63H73N11O9S2 — CID 175795085

About (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 175795085) has the molecular formula C63H73N11O9S2 and a molecular weight of 1192.48 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
• PubChem CID: 175795085
• Molecular Formula: C63H73N11O9S2
• Molecular Weight: 1192.48 g/mol
• Exact Mass: 1191.50
• IUPAC Name: (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
• InChI: InChI=1S/C63H73N11O9S2/c1-3-37(2)55-62(81)73-54(61(80)71-52(63(82)83)30-39-22-24-42-15-5-7-17-44(42)28-39)36-85-84-35-53(72-56(75)47(65)29-38-21-23-41-14-4-6-16-43(41)27-38)60(79)69-50(31-40-13-12-26-66-33-40)58(77)70-51(32-45-34-67-48-19-9-8-18-46(45)48)59(78)68-49(57(76)74-55)20-10-11-25-64/h4-9,12-19,21-24,26-28,33-34,37,47,49-55,67H,3,10-11,20,25,29-32,35-36,64-65H2,1-2H3,(H,68,78)(H,69,79)(H,70,77)(H,71,80)(H,72,75)(H,73,81)(H,74,76)(H,82,83)/t37-,47-,49-,50-,51+,52-,53+,54-,55-/m0/s1
• InChIKey: SJBOPNMSLHGWSS-AXQUOGOYSA-N
• XLogP: 4.52
• TPSA: 321.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.48
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?

The IUPAC name of (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 175795085) is (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?

The canonical SMILES for (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O.

What is the InChIKey of (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?

The InChIKey is SJBOPNMSLHGWSS-AXQUOGOYSA-N. The full InChI is InChI=1S/C63H73N11O9S2/c1-3-37(2)55-62(81)73-54(61(80)71-52(63(82)83)30-39-22-24-42-15-5-7-17-44(42)28-39)36-85-84-35-53(72-56(75)47(65)29-38-21-23-41-14-4-6-16-43(41)27-38)60(79)69-50(31-40-13-12-26-66-33-40)58(77)70-51(32-45-34-67-48-19-9-8-18-46(45)48)59(78)68-49(57(76)74-55)20-10-11-25-64/h4-9,12-19,21-24,26-28,33-34,37,47,49-55,67H,3,10-11,20,25,29-32,35-36,64-65H2,1-2H3,(H,68,78)(H,69,79)(H,70,77)(H,71,80)(H,72,75)(H,73,81)(H,74,76)(H,82,83)/t37-,47-,49-,50-,51+,52-,53+,54-,55-/m0/s1.

What are the key properties of (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?

(2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 1192.48 g/mol, XLogP of 4.52, 19 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(2S)-butan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 175795085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).