(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C58H72Cl2N12O8S3 — CID 73347225

IUPAC(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESC[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)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O)C1CCCS1
InChIInChI=1S/C58H72Cl2N12O8S3/c1-33(50-12-7-23-81-50)24-45-54(76)72-49(57(79)67-44(51(63)73)26-35-15-19-39(60)20-16-35)32-83-82-31-48(71-52(74)41(62)25-34-13-17-38(59)18-14-34)58(80)69-46(27-36-8-6-22-64-29-36)55(77)70-47(28-37-30-65-42-10-3-2-9-40(37)42)56(78)66-43(53(75)68-45)11-4-5-21-61/h2-3,6,8-10,13-20,22,29-30,33,41,43-50,65H,4-5,7,11-12,21,23-28,31-32,61-62H2,1H3,(H2,63,73)(H,66,78)(H,67,79)(H,68,75)(H,69,80)(H,70,77)(H,71,74)(H,72,76)/t33-,41+,43-,44+,45-,46-,47+,48+,49-,50?/m0/s1
InChIKeyXRKPJIVKYTXZGH-CIHBEKIGSA-N
MW1232.40 g/mol
LogP3.79
Rot. Bonds20

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 73347225) has the molecular formula C58H72Cl2N12O8S3 and a molecular weight of 1232.40 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

Compound Name(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
PubChem CID73347225
Molecular FormulaC58H72Cl2N12O8S3
Molecular Weight1232.40 g/mol
Exact Mass1230.41
IUPAC Name(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESC[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)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O)C1CCCS1
InChIInChI=1S/C58H72Cl2N12O8S3/c1-33(50-12-7-23-81-50)24-45-54(76)72-49(57(79)67-44(51(63)73)26-35-15-19-39(60)20-16-35)32-83-82-31-48(71-52(74)41(62)25-34-13-17-38(59)18-14-34)58(80)69-46(27-36-8-6-22-64-29-36)55(77)70-47(28-37-30-65-42-10-3-2-9-40(37)42)56(78)66-43(53(75)68-45)11-4-5-21-61/h2-3,6,8-10,13-20,22,29-30,33,41,43-50,65H,4-5,7,11-12,21,23-28,31-32,61-62H2,1H3,(H2,63,73)(H,66,78)(H,67,79)(H,68,75)(H,69,80)(H,70,77)(H,71,74)(H,72,76)/t33-,41+,43-,44+,45-,46-,47+,48+,49-,50?/m0/s1
InChIKeyXRKPJIVKYTXZGH-CIHBEKIGSA-N
XLogP3.79
TPSA327.51 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.40
LogP ≤ 53.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 73347225) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.
What is the SMILES notation for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The canonical SMILES for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is C[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)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O)C1CCCS1.
What is the InChIKey of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The InChIKey is XRKPJIVKYTXZGH-CIHBEKIGSA-N. The full InChI is InChI=1S/C58H72Cl2N12O8S3/c1-33(50-12-7-23-81-50)24-45-54(76)72-49(57(79)67-44(51(63)73)26-35-15-19-39(60)20-16-35)32-83-82-31-48(71-52(74)41(62)25-34-13-17-38(59)18-14-34)58(80)69-46(27-36-8-6-22-64-29-36)55(77)70-47(28-37-30-65-42-10-3-2-9-40(37)42)56(78)66-43(53(75)68-45)11-4-5-21-61/h2-3,6,8-10,13-20,22,29-30,33,41,43-50,65H,4-5,7,11-12,21,23-28,31-32,61-62H2,1H3,(H2,63,73)(H,66,78)(H,67,79)(H,68,75)(H,69,80)(H,70,77)(H,71,74)(H,72,76)/t33-,41+,43-,44+,45-,46-,47+,48+,49-,50?/m0/s1.
What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1232.40 g/mol, XLogP of 3.79, 20 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[(2S)-2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 73347225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).