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

C48H68FN11O11S — CID 118720285

IUPAC(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C48H68FN11O11S/c1-5-28(4)42-47(70)56-32(15-16-37(50)61)44(67)58-36(23-38(51)62)45(68)57-33(17-19-72-20-18-40(64)54-35(46(69)59-42)22-29-9-7-6-8-10-29)48(71)60(25-30-11-13-31(49)14-12-30)26-41(65)55-34(21-27(2)3)43(66)53-24-39(52)63/h6-14,27-28,32-36,42H,5,15-26H2,1-4H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,66)(H,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,67)(H,59,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
InChIKeyQFDAUZOSXCUKEG-OTQBRQNKSA-N
MW1026.20 g/mol
LogP-1.33
Rot. Bonds20

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

(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 118720285) has the molecular formula C48H68FN11O11S and a molecular weight of 1026.20 g/mol. Its IUPAC name is (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
PubChem CID118720285
Molecular FormulaC48H68FN11O11S
Molecular Weight1026.20 g/mol
Exact Mass1025.48
IUPAC Name(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C48H68FN11O11S/c1-5-28(4)42-47(70)56-32(15-16-37(50)61)44(67)58-36(23-38(51)62)45(68)57-33(17-19-72-20-18-40(64)54-35(46(69)59-42)22-29-9-7-6-8-10-29)48(71)60(25-30-11-13-31(49)14-12-30)26-41(65)55-34(21-27(2)3)43(66)53-24-39(52)63/h6-14,27-28,32-36,42H,5,15-26H2,1-4H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,66)(H,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,67)(H,59,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
InChIKeyQFDAUZOSXCUKEG-OTQBRQNKSA-N
XLogP-1.33
TPSA353.28 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.20
LogP ≤ 5-1.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The IUPAC name of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 118720285) is (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.
What is the SMILES notation for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The canonical SMILES for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The InChIKey is QFDAUZOSXCUKEG-OTQBRQNKSA-N. The full InChI is InChI=1S/C48H68FN11O11S/c1-5-28(4)42-47(70)56-32(15-16-37(50)61)44(67)58-36(23-38(51)62)45(68)57-33(17-19-72-20-18-40(64)54-35(46(69)59-42)22-29-9-7-6-8-10-29)48(71)60(25-30-11-13-31(49)14-12-30)26-41(65)55-34(21-27(2)3)43(66)53-24-39(52)63/h6-14,27-28,32-36,42H,5,15-26H2,1-4H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,66)(H,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,67)(H,59,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1.
What are the key properties of (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1026.20 g/mol, XLogP of -1.33, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 118720285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).