(2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C50H70N8O13 — CID 25112524

IUPAC(2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1
InChIKeyNGRWMTIDCSTQOO-XADDPKOHSA-N
MW991.15 g/mol
LogP-0.22
Rot. Bonds12

About (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 25112524) has the molecular formula C50H70N8O13 and a molecular weight of 991.15 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID25112524
Molecular FormulaC50H70N8O13
Molecular Weight991.15 g/mol
Exact Mass990.51
IUPAC Name(2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1
InChIKeyNGRWMTIDCSTQOO-XADDPKOHSA-N
XLogP-0.22
TPSA293.42 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.15
LogP ≤ 5-0.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 25112524) is (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O.
What is the InChIKey of (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is NGRWMTIDCSTQOO-XADDPKOHSA-N. The full InChI is InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1.
What are the key properties of (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 991.15 g/mol, XLogP of -0.22, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25112524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).