(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide

C44H64N14O13 — CID 126710246

IUPAC(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C44H64N14O13/c1-3-22(2)37-43(70)53-26(10-11-32(45)60)39(66)54-29(17-33(46)61)40(67)56-30(19-49-35(63)12-13-36(64)52-27(41(68)57-37)15-23-6-8-25(59)9-7-23)44(71)58-14-4-5-31(58)42(69)55-28(16-24-18-48-21-51-24)38(65)50-20-34(47)62/h6-9,18,21-22,26-31,35,37,49,59,63H,3-5,10-17,19-20H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,48,51)(H,50,65)(H,52,64)(H,53,70)(H,54,66)(H,55,69)(H,56,67)(H,57,68)/t22-,26-,27-,28-,29-,30-,31-,35?,37-/m0/s1
InChIKeyAOSYMYWJQCQBSQ-NFEXSNMOSA-N
MW997.08 g/mol
LogP-5.71
Rot. Bonds17

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 126710246) has the molecular formula C44H64N14O13 and a molecular weight of 997.08 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID126710246
Molecular FormulaC44H64N14O13
Molecular Weight997.08 g/mol
Exact Mass996.48
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C44H64N14O13/c1-3-22(2)37-43(70)53-26(10-11-32(45)60)39(66)54-29(17-33(46)61)40(67)56-30(19-49-35(63)12-13-36(64)52-27(41(68)57-37)15-23-6-8-25(59)9-7-23)44(71)58-14-4-5-31(58)42(69)55-28(16-24-18-48-21-51-24)38(65)50-20-34(47)62/h6-9,18,21-22,26-31,35,37,49,59,63H,3-5,10-17,19-20H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,48,51)(H,50,65)(H,52,64)(H,53,70)(H,54,66)(H,55,69)(H,56,67)(H,57,68)/t22-,26-,27-,28-,29-,30-,31-,35?,37-/m0/s1
InChIKeyAOSYMYWJQCQBSQ-NFEXSNMOSA-N
XLogP-5.71
TPSA434.45 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.08
LogP ≤ 5-5.71
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Analyze (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide (CID 126710246) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)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 (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is AOSYMYWJQCQBSQ-NFEXSNMOSA-N. The full InChI is InChI=1S/C44H64N14O13/c1-3-22(2)37-43(70)53-26(10-11-32(45)60)39(66)54-29(17-33(46)61)40(67)56-30(19-49-35(63)12-13-36(64)52-27(41(68)57-37)15-23-6-8-25(59)9-7-23)44(71)58-14-4-5-31(58)42(69)55-28(16-24-18-48-21-51-24)38(65)50-20-34(47)62/h6-9,18,21-22,26-31,35,37,49,59,63H,3-5,10-17,19-20H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,48,51)(H,50,65)(H,52,64)(H,53,70)(H,54,66)(H,55,69)(H,56,67)(H,57,68)/t22-,26-,27-,28-,29-,30-,31-,35?,37-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 997.08 g/mol, XLogP of -5.71, 17 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126710246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).