(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C48H71N15O11S2 — CID 11804273

About (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11804273) has the molecular formula C48H71N15O11S2 and a molecular weight of 1098.32 g/mol. Its IUPAC name is (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 11804273
• Molecular Formula: C48H71N15O11S2
• Molecular Weight: 1098.32 g/mol
• Exact Mass: 1097.49
• IUPAC Name: (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C48H71N15O11S2/c1-3-25(2)39-46(73)58-31(15-16-36(50)64)42(69)60-33(21-37(51)65)43(70)61-34(24-76-75-23-29(49)40(67)59-32(44(71)62-39)20-26-13-14-27-9-4-5-10-28(27)19-26)47(74)63-18-8-12-35(63)45(72)57-30(41(68)56-22-38(52)66)11-6-7-17-55-48(53)54/h4-5,9-10,13-14,19,25,29-35,39H,3,6-8,11-12,15-18,20-24,49H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,56,68)(H,57,72)(H,58,73)(H,59,67)(H,60,69)(H,61,70)(H,62,71)(H4,53,54,55)/t25-,29-,30+,31-,32-,33-,34-,35-,39-/m0/s1
• InChIKey: UXYXMUUWKJOUNW-VWEXJJPZSA-N
• XLogP: -3.76
• TPSA: 443.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.32
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 11804273) is (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is UXYXMUUWKJOUNW-VWEXJJPZSA-N. The full InChI is InChI=1S/C48H71N15O11S2/c1-3-25(2)39-46(73)58-31(15-16-36(50)64)42(69)60-33(21-37(51)65)43(70)61-34(24-76-75-23-29(49)40(67)59-32(44(71)62-39)20-26-13-14-27-9-4-5-10-28(27)19-26)47(74)63-18-8-12-35(63)45(72)57-30(41(68)56-22-38(52)66)11-6-7-17-55-48(53)54/h4-5,9-10,13-14,19,25,29-35,39H,3,6-8,11-12,15-18,20-24,49H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,56,68)(H,57,72)(H,58,73)(H,59,67)(H,60,69)(H,61,70)(H,62,71)(H4,53,54,55)/t25-,29-,30+,31-,32-,33-,34-,35-,39-/m0/s1.

What are the key properties of (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1098.32 g/mol, XLogP of -3.76, 20 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11804273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).