tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H45N5O7 — CID 15953966

IUPACtert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C32H45N5O7/c1-32(2,3)44-31(42)37-25(18-21-8-5-4-6-9-21)27(38)20-35-26-19-22-10-12-23(13-11-22)43-17-7-16-34-29(40)24(36-30(26)41)14-15-28(33)39/h4-6,8-13,24-27,35,38H,7,14-20H2,1-3H3,(H2,33,39)(H,34,40)(H,36,41)(H,37,42)/t24-,25-,26-,27+/m0/s1
InChIKeyBBGPTCVRUSJFPP-YIPNQBBMSA-N
MW611.74 g/mol
LogP1.33
Rot. Bonds10

About tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 15953966) has the molecular formula C32H45N5O7 and a molecular weight of 611.74 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID15953966
Molecular FormulaC32H45N5O7
Molecular Weight611.74 g/mol
Exact Mass611.33
IUPAC Nametert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C32H45N5O7/c1-32(2,3)44-31(42)37-25(18-21-8-5-4-6-9-21)27(38)20-35-26-19-22-10-12-23(13-11-22)43-17-7-16-34-29(40)24(36-30(26)41)14-15-28(33)39/h4-6,8-13,24-27,35,38H,7,14-20H2,1-3H3,(H2,33,39)(H,34,40)(H,36,41)(H,37,42)/t24-,25-,26-,27+/m0/s1
InChIKeyBBGPTCVRUSJFPP-YIPNQBBMSA-N
XLogP1.33
TPSA181.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbenzamide
CID 10651440
N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 10462787
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69359103
2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
CID 54223417
tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
CID 70058423
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 15953966) is tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is BBGPTCVRUSJFPP-YIPNQBBMSA-N. The full InChI is InChI=1S/C32H45N5O7/c1-32(2,3)44-31(42)37-25(18-21-8-5-4-6-9-21)27(38)20-35-26-19-22-10-12-23(13-11-22)43-17-7-16-34-29(40)24(36-30(26)41)14-15-28(33)39/h4-6,8-13,24-27,35,38H,7,14-20H2,1-3H3,(H2,33,39)(H,34,40)(H,36,41)(H,37,42)/t24-,25-,26-,27+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 611.74 g/mol, XLogP of 1.33, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 15953966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).