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

C65H79N13O8S3 — CID 73348742

IUPAC(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)CS1=CCCC1
InChIInChI=1S/C65H79N13O8S3/c1-39(38-89-25-10-11-26-89)27-53-61(82)78-57(64(85)73-52(58(68)79)29-40-21-22-42-14-2-3-15-43(42)28-40)37-88-87-36-56(77-59(80)48(67)31-44-34-70-49-18-6-4-16-46(44)49)65(86)75-54(30-41-13-12-24-69-33-41)62(83)76-55(32-45-35-71-50-19-7-5-17-47(45)50)63(84)72-51(60(81)74-53)20-8-9-23-66/h2-7,12-19,21-22,24-25,28,33-35,39,48,51-57,70-71H,8-11,20,23,26-27,29-32,36-38,66-67H2,1H3,(H2,68,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39-,48-,51-,52-,53-,54-,55+,56+,57-,89?/m0/s1
InChIKeyDJKCPKPJLASOTQ-WOOCHGRWSA-N
MW1266.63 g/mol
LogP4.09
Rot. Bonds21

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 73348742) has the molecular formula C65H79N13O8S3 and a molecular weight of 1266.63 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
PubChem CID73348742
Molecular FormulaC65H79N13O8S3
Molecular Weight1266.63 g/mol
Exact Mass1265.53
IUPAC Name(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)CS1=CCCC1
InChIInChI=1S/C65H79N13O8S3/c1-39(38-89-25-10-11-26-89)27-53-61(82)78-57(64(85)73-52(58(68)79)29-40-21-22-42-14-2-3-15-43(42)28-40)37-88-87-36-56(77-59(80)48(67)31-44-34-70-49-18-6-4-16-46(44)49)65(86)75-54(30-41-13-12-24-69-33-41)62(83)76-55(32-45-35-71-50-19-7-5-17-47(45)50)63(84)72-51(60(81)74-53)20-8-9-23-66/h2-7,12-19,21-22,24-25,28,33-35,39,48,51-57,70-71H,8-11,20,23,26-27,29-32,36-38,66-67H2,1H3,(H2,68,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39-,48-,51-,52-,53-,54-,55+,56+,57-,89?/m0/s1
InChIKeyDJKCPKPJLASOTQ-WOOCHGRWSA-N
XLogP4.09
TPSA343.30 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.63
LogP ≤ 54.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 73348742) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)CS1=CCCC1.
What is the InChIKey of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The InChIKey is DJKCPKPJLASOTQ-WOOCHGRWSA-N. The full InChI is InChI=1S/C65H79N13O8S3/c1-39(38-89-25-10-11-26-89)27-53-61(82)78-57(64(85)73-52(58(68)79)29-40-21-22-42-14-2-3-15-43(42)28-40)37-88-87-36-56(77-59(80)48(67)31-44-34-70-49-18-6-4-16-46(44)49)65(86)75-54(30-41-13-12-24-69-33-41)62(83)76-55(32-45-35-71-50-19-7-5-17-47(45)50)63(84)72-51(60(81)74-53)20-8-9-23-66/h2-7,12-19,21-22,24-25,28,33-35,39,48,51-57,70-71H,8-11,20,23,26-27,29-32,36-38,66-67H2,1H3,(H2,68,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39-,48-,51-,52-,53-,54-,55+,56+,57-,89?/m0/s1.
What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-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-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1266.63 g/mol, XLogP of 4.09, 21 rotatable bonds, 12 hydrogen bond donors, and 13 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-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(2S)-3-(3,4-dihydro-2H-thiophen-1-yl)-2-methylpropyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 73348742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).