(6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide

C39H55N7O8S — CID 121351469

IUPAC(6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(C(=O)NC(C)(C)C)C(CSc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C39H55N7O8S/c1-22(2)31-37(53)42-28(20-47)35(51)43-29(21-55-26-11-8-7-9-12-26)32(38(54)45-39(4,5)6)46-18-10-13-30(46)36(52)41-27(19-24-14-16-25(48)17-15-24)34(50)40-23(3)33(49)44-31/h7-9,11-12,14-17,22-23,27-32,47-48H,10,13,18-21H2,1-6H3,(H,40,50)(H,41,52)(H,42,53)(H,43,51)(H,44,49)(H,45,54)/t23-,27+,28+,29?,30+,31+,32?/m1/s1
InChIKeyWOZURBPPPJPPSA-VKSBRJOPSA-N
MW781.98 g/mol
LogP0.58
Rot. Bonds8

About (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide

(6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide (PubChem CID 121351469) has the molecular formula C39H55N7O8S and a molecular weight of 781.98 g/mol. Its IUPAC name is (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide.

Molecular Properties

Compound Name(6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
PubChem CID121351469
Molecular FormulaC39H55N7O8S
Molecular Weight781.98 g/mol
Exact Mass781.38
IUPAC Name(6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(C(=O)NC(C)(C)C)C(CSc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C39H55N7O8S/c1-22(2)31-37(53)42-28(20-47)35(51)43-29(21-55-26-11-8-7-9-12-26)32(38(54)45-39(4,5)6)46-18-10-13-30(46)36(52)41-27(19-24-14-16-25(48)17-15-24)34(50)40-23(3)33(49)44-31/h7-9,11-12,14-17,22-23,27-32,47-48H,10,13,18-21H2,1-6H3,(H,40,50)(H,41,52)(H,42,53)(H,43,51)(H,44,49)(H,45,54)/t23-,27+,28+,29?,30+,31+,32?/m1/s1
InChIKeyWOZURBPPPJPPSA-VKSBRJOPSA-N
XLogP0.58
TPSA218.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.98
LogP ≤ 50.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?
The IUPAC name of (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide (CID 121351469) is (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide.
What is the SMILES notation for (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?
The canonical SMILES for (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide is CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(C(=O)NC(C)(C)C)C(CSc2ccccc2)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?
The InChIKey is WOZURBPPPJPPSA-VKSBRJOPSA-N. The full InChI is InChI=1S/C39H55N7O8S/c1-22(2)31-37(53)42-28(20-47)35(51)43-29(21-55-26-11-8-7-9-12-26)32(38(54)45-39(4,5)6)46-18-10-13-30(46)36(52)41-27(19-24-14-16-25(48)17-15-24)34(50)40-23(3)33(49)44-31/h7-9,11-12,14-17,22-23,27-32,47-48H,10,13,18-21H2,1-6H3,(H,40,50)(H,41,52)(H,42,53)(H,43,51)(H,44,49)(H,45,54)/t23-,27+,28+,29?,30+,31+,32?/m1/s1.
What are the key properties of (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?
(6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide has a molecular weight of 781.98 g/mol, XLogP of 0.58, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide is sourced from PubChem (CID 121351469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).