benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate

C51H72N12O13S — CID 10057018

IUPACbenzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C51H72N12O13S/c1-3-30(2)43-49(73)59-34(18-19-39(52)64)45(69)61-37(27-40(53)65)46(70)60-35(20-24-77-25-21-42(67)57-36(47(71)62-43)26-31-12-6-4-7-13-31)50(74)63-23-11-17-38(63)48(72)58-33(44(68)56-28-41(54)66)16-10-22-55-51(75)76-29-32-14-8-5-9-15-32/h4-9,12-15,30,33-38,43H,3,10-11,16-29H2,1-2H3,(H2,52,64)(H2,53,65)(H2,54,66)(H,55,75)(H,56,68)(H,57,67)(H,58,72)(H,59,73)(H,60,70)(H,61,69)(H,62,71)/t30-,33-,34-,35-,36-,37-,38-,43-/m0/s1
InChIKeyQCLZOIZLAZMAQX-LTBYFRPISA-N
MW1093.27 g/mol
LogP-1.85
Rot. Bonds21

About benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate

benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate (PubChem CID 10057018) has the molecular formula C51H72N12O13S and a molecular weight of 1093.27 g/mol. Its IUPAC name is benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate
PubChem CID10057018
Molecular FormulaC51H72N12O13S
Molecular Weight1093.27 g/mol
Exact Mass1092.51
IUPAC Namebenzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C51H72N12O13S/c1-3-30(2)43-49(73)59-34(18-19-39(52)64)45(69)61-37(27-40(53)65)46(70)60-35(20-24-77-25-21-42(67)57-36(47(71)62-43)26-31-12-6-4-7-13-31)50(74)63-23-11-17-38(63)48(72)58-33(44(68)56-28-41(54)66)16-10-22-55-51(75)76-29-32-14-8-5-9-15-32/h4-9,12-15,30,33-38,43H,3,10-11,16-29H2,1-2H3,(H2,52,64)(H2,53,65)(H2,54,66)(H,55,75)(H,56,68)(H,57,67)(H,58,72)(H,59,73)(H,60,70)(H,61,69)(H,62,71)/t30-,33-,34-,35-,36-,37-,38-,43-/m0/s1
InChIKeyQCLZOIZLAZMAQX-LTBYFRPISA-N
XLogP-1.85
TPSA391.61 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.27
LogP ≤ 5-1.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 171319355
N,N'-bis[(5S)-6-[(2-amino-2-oxoethyl)amino]-5-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]octanediamide
CID 155542264
N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-butan-2-yl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 3082492
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(octanoylamino)-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 155547725
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13R,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 10701170
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6R,9R,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 125136658
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 175687945
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,9S,12S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 166639080
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,9R,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 125136656
acetic acid;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(9S,12S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 171329395
(2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 177397592
1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 161195140

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate (CID 10057018) is benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate?
The InChIKey is QCLZOIZLAZMAQX-LTBYFRPISA-N. The full InChI is InChI=1S/C51H72N12O13S/c1-3-30(2)43-49(73)59-34(18-19-39(52)64)45(69)61-37(27-40(53)65)46(70)60-35(20-24-77-25-21-42(67)57-36(47(71)62-43)26-31-12-6-4-7-13-31)50(74)63-23-11-17-38(63)48(72)58-33(44(68)56-28-41(54)66)16-10-22-55-51(75)76-29-32-14-8-5-9-15-32/h4-9,12-15,30,33-38,43H,3,10-11,16-29H2,1-2H3,(H2,52,64)(H2,53,65)(H2,54,66)(H,55,75)(H,56,68)(H,57,67)(H,58,72)(H,59,73)(H,60,70)(H,61,69)(H,62,71)/t30-,33-,34-,35-,36-,37-,38-,43-/m0/s1.
What are the key properties of benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate?
benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate has a molecular weight of 1093.27 g/mol, XLogP of -1.85, 21 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 10057018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).