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

C66H78N12O8S3 — CID 73348741

IUPAC(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESCC(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(N)=O)NC1=O)C1CCCS1
InChIInChI=1S/C66H78N12O8S3/c1-39(58-20-11-27-87-58)28-53-62(82)78-57(65(85)73-52(59(69)79)32-41-22-24-44-14-3-5-16-46(44)30-41)38-89-88-37-56(77-60(80)49(68)31-40-21-23-43-13-2-4-15-45(43)29-40)66(86)75-54(33-42-12-10-26-70-35-42)63(83)76-55(34-47-36-71-50-18-7-6-17-48(47)50)64(84)72-51(61(81)74-53)19-8-9-25-67/h2-7,10,12-18,21-24,26,29-30,35-36,39,49,51-58,71H,8-9,11,19-20,25,27-28,31-34,37-38,67-68H2,1H3,(H2,69,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39?,49-,51-,52-,53-,54-,55+,56+,57-,58?/m0/s1
InChIKeyXHRQRPAREJIIQE-HZXLWUIWSA-N
MW1263.63 g/mol
LogP4.79
Rot. Bonds20

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[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-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 73348741) has the molecular formula C66H78N12O8S3 and a molecular weight of 1263.63 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[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-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
PubChem CID73348741
Molecular FormulaC66H78N12O8S3
Molecular Weight1263.63 g/mol
Exact Mass1262.52
IUPAC Name(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESCC(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(N)=O)NC1=O)C1CCCS1
InChIInChI=1S/C66H78N12O8S3/c1-39(58-20-11-27-87-58)28-53-62(82)78-57(65(85)73-52(59(69)79)32-41-22-24-44-14-3-5-16-46(44)30-41)38-89-88-37-56(77-60(80)49(68)31-40-21-23-43-13-2-4-15-45(43)29-40)66(86)75-54(33-42-12-10-26-70-35-42)63(83)76-55(34-47-36-71-50-18-7-6-17-48(47)50)64(84)72-51(61(81)74-53)19-8-9-25-67/h2-7,10,12-18,21-24,26,29-30,35-36,39,49,51-58,71H,8-9,11,19-20,25,27-28,31-34,37-38,67-68H2,1H3,(H2,69,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39?,49-,51-,52-,53-,54-,55+,56+,57-,58?/m0/s1
InChIKeyXHRQRPAREJIIQE-HZXLWUIWSA-N
XLogP4.79
TPSA327.51 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.63
LogP ≤ 54.79
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-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[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-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 73348741) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[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-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[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-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(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(N)=O)NC1=O)C1CCCS1.
What is the InChIKey of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The InChIKey is XHRQRPAREJIIQE-HZXLWUIWSA-N. The full InChI is InChI=1S/C66H78N12O8S3/c1-39(58-20-11-27-87-58)28-53-62(82)78-57(65(85)73-52(59(69)79)32-41-22-24-44-14-3-5-16-46(44)30-41)38-89-88-37-56(77-60(80)49(68)31-40-21-23-43-13-2-4-15-45(43)29-40)66(86)75-54(33-42-12-10-26-70-35-42)63(83)76-55(34-47-36-71-50-18-7-6-17-48(47)50)64(84)72-51(61(81)74-53)19-8-9-25-67/h2-7,10,12-18,21-24,26,29-30,35-36,39,49,51-58,71H,8-9,11,19-20,25,27-28,31-34,37-38,67-68H2,1H3,(H2,69,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39?,49-,51-,52-,53-,54-,55+,56+,57-,58?/m0/s1.
What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[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-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1263.63 g/mol, XLogP of 4.79, 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-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-7-[2-(thiolan-2-yl)propyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 73348741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).