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

C45H71N11O11S — CID 118720273

IUPAC(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
SMILESCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C45H71N11O11S/c1-6-8-18-56(24-38(61)51-30(20-26(3)4)40(62)49-23-36(48)59)45(67)33-25-68-19-12-15-37(60)50-31(21-28-13-10-9-11-14-28)43(65)55-39(27(5)7-2)44(66)52-29(16-17-34(46)57)41(63)53-32(22-35(47)58)42(64)54-33/h9-11,13-14,26-27,29-33,39H,6-8,12,15-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,63)(H,54,64)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
InChIKeyRQQQXQVWMJKXNQ-UNGLXHEOSA-N
MW974.20 g/mol
LogP-1.87
Rot. Bonds21

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

(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide (PubChem CID 118720273) has the molecular formula C45H71N11O11S and a molecular weight of 974.20 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
PubChem CID118720273
Molecular FormulaC45H71N11O11S
Molecular Weight974.20 g/mol
Exact Mass973.51
IUPAC Name(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
SMILESCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C45H71N11O11S/c1-6-8-18-56(24-38(61)51-30(20-26(3)4)40(62)49-23-36(48)59)45(67)33-25-68-19-12-15-37(60)50-31(21-28-13-10-9-11-14-28)43(65)55-39(27(5)7-2)44(66)52-29(16-17-34(46)57)41(63)53-32(22-35(47)58)42(64)54-33/h9-11,13-14,26-27,29-33,39H,6-8,12,15-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,63)(H,54,64)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
InChIKeyRQQQXQVWMJKXNQ-UNGLXHEOSA-N
XLogP-1.87
TPSA353.28 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.20
LogP ≤ 5-1.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide?
The IUPAC name of (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide (CID 118720273) is (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide.
What is the SMILES notation for (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide?
The canonical SMILES for (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide is CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1.
What is the InChIKey of (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide?
The InChIKey is RQQQXQVWMJKXNQ-UNGLXHEOSA-N. The full InChI is InChI=1S/C45H71N11O11S/c1-6-8-18-56(24-38(61)51-30(20-26(3)4)40(62)49-23-36(48)59)45(67)33-25-68-19-12-15-37(60)50-31(21-28-13-10-9-11-14-28)43(65)55-39(27(5)7-2)44(66)52-29(16-17-34(46)57)41(63)53-32(22-35(47)58)42(64)54-33/h9-11,13-14,26-27,29-33,39H,6-8,12,15-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,63)(H,54,64)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1.
What are the key properties of (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide?
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide has a molecular weight of 974.20 g/mol, XLogP of -1.87, 21 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide is sourced from PubChem (CID 118720273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).