(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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

C62H75ClN12O8S3 — CID 73354818

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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 73354818) has the molecular formula C62H75ClN12O8S3 and a molecular weight of 1248.01 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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: 73354818
• Molecular Formula: C62H75ClN12O8S3
• Molecular Weight: 1248.01 g/mol
• Exact Mass: 1246.47
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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
• SMILES: 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](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
• InChI: InChI=1S/C62H75ClN12O8S3/c1-36(54-16-9-25-84-54)26-49-58(79)75-53(61(82)70-48(55(66)76)29-38-17-20-40-11-2-3-12-41(40)27-38)35-86-85-34-52(74-56(77)45(65)28-37-18-21-43(63)22-19-37)62(83)72-50(30-39-10-8-24-67-32-39)59(80)73-51(31-42-33-68-46-14-5-4-13-44(42)46)60(81)69-47(57(78)71-49)15-6-7-23-64/h2-5,8,10-14,17-22,24,27,32-33,36,45,47-54,68H,6-7,9,15-16,23,25-26,28-31,34-35,64-65H2,1H3,(H2,66,76)(H,69,81)(H,70,82)(H,71,78)(H,72,83)(H,73,80)(H,74,77)(H,75,79)/t36-,45-,47-,48-,49-,50-,51+,52+,53-,54?/m0/s1
• InChIKey: MRMBHOZOMKXPQM-FYKKICHLSA-N
• XLogP: 4.29
• TPSA: 327.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.01
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	11
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,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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 73354818) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1.

What is the InChIKey of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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 MRMBHOZOMKXPQM-FYKKICHLSA-N. The full InChI is InChI=1S/C62H75ClN12O8S3/c1-36(54-16-9-25-84-54)26-49-58(79)75-53(61(82)70-48(55(66)76)29-38-17-20-40-11-2-3-12-41(40)27-38)35-86-85-34-52(74-56(77)45(65)28-37-18-21-43(63)22-19-37)62(83)72-50(30-39-10-8-24-67-32-39)59(80)73-51(31-42-33-68-46-14-5-4-13-44(42)46)60(81)69-47(57(78)71-49)15-6-7-23-64/h2-5,8,10-14,17-22,24,27,32-33,36,45,47-54,68H,6-7,9,15-16,23,25-26,28-31,34-35,64-65H2,1H3,(H2,66,76)(H,69,81)(H,70,82)(H,71,78)(H,72,83)(H,73,80)(H,74,77)(H,75,79)/t36-,45-,47-,48-,49-,50-,51+,52+,53-,54?/m0/s1.

What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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 1248.01 g/mol, XLogP of 4.29, 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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-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 73354818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).