(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

C56H79N11O10S2 — CID 73345495

About (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide (PubChem CID 73345495) has the molecular formula C56H79N11O10S2 and a molecular weight of 1130.45 g/mol. Its IUPAC name is (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
• PubChem CID: 73345495
• Molecular Formula: C56H79N11O10S2
• Molecular Weight: 1130.45 g/mol
• Exact Mass: 1129.55
• IUPAC Name: (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
• SMILES: CCCCCCCCCCC(N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C56H79N11O10S2/c1-3-4-5-6-7-8-9-13-21-40(58)50(71)62-43(29-35-18-11-10-12-19-35)52(73)65-46-33-79-78-32-45(54(75)66-47(34(2)68)49(59)70)64-51(72)42(23-16-17-28-57)61-53(74)44(30-37-31-60-41-22-15-14-20-39(37)41)63-56(77)48(67-55(46)76)36-24-26-38(69)27-25-36/h10-12,14-15,18-20,22,24-27,31,34,40,42-48,60,68-69H,3-9,13,16-17,21,23,28-30,32-33,57-58H2,1-2H3,(H2,59,70)(H,61,74)(H,62,71)(H,63,77)(H,64,72)(H,65,73)(H,66,75)(H,67,76)/t34-,40?,42+,43-,44-,45+,46+,47+,48+/m1/s1
• InChIKey: QYFXACPQDLGUSJ-OIYXERBSSA-N
• XLogP: 2.67
• TPSA: 355.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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 (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

The IUPAC name of (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide (CID 73345495) is (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide.

What is the SMILES notation for (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

The canonical SMILES for (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide is CCCCCCCCCCC(N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccc(O)cc2)NC1=O.

What is the InChIKey of (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

The InChIKey is QYFXACPQDLGUSJ-OIYXERBSSA-N. The full InChI is InChI=1S/C56H79N11O10S2/c1-3-4-5-6-7-8-9-13-21-40(58)50(71)62-43(29-35-18-11-10-12-19-35)52(73)65-46-33-79-78-32-45(54(75)66-47(34(2)68)49(59)70)64-51(72)42(23-16-17-28-57)61-53(74)44(30-37-31-60-41-22-15-14-20-39(37)41)63-56(77)48(67-55(46)76)36-24-26-38(69)27-25-36/h10-12,14-15,18-20,22,24-27,31,34,40,42-48,60,68-69H,3-9,13,16-17,21,23,28-30,32-33,57-58H2,1-2H3,(H2,59,70)(H,61,74)(H,62,71)(H,63,77)(H,64,72)(H,65,73)(H,66,75)(H,67,76)/t34-,40?,42+,43-,44-,45+,46+,47+,48+/m1/s1.

What are the key properties of (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide has a molecular weight of 1130.45 g/mol, XLogP of 2.67, 26 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide is sourced from PubChem (CID 73345495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).