(2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride

C34H49ClN6O7 — CID 171149441

IUPAC(2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride
SMILESCOc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2.Cl
InChIInChI=1S/C34H48N6O7.ClH/c1-21(2)30-34(45)37-17-8-12-24-14-15-27(46-4)28(19-24)47-20-29(41)36-16-9-13-25(38-31(42)22(3)35)32(43)39-26(33(44)40-30)18-23-10-6-5-7-11-23;/h5-7,10-11,14-15,19,21-22,25-26,30H,8-9,12-13,16-18,20,35H2,1-4H3,(H,36,41)(H,37,45)(H,38,42)(H,39,43)(H,40,44);1H/t22-,25+,26+,30-;/m1./s1
InChIKeyZEXQDHALIBUHHQ-NNQKIKKZSA-N
MW689.25 g/mol
LogP1.15
Rot. Bonds6

About (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride

(2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride (PubChem CID 171149441) has the molecular formula C34H49ClN6O7 and a molecular weight of 689.25 g/mol. Its IUPAC name is (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride
PubChem CID171149441
Molecular FormulaC34H49ClN6O7
Molecular Weight689.25 g/mol
Exact Mass688.34
IUPAC Name(2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride
SMILESCOc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2.Cl
InChIInChI=1S/C34H48N6O7.ClH/c1-21(2)30-34(45)37-17-8-12-24-14-15-27(46-4)28(19-24)47-20-29(41)36-16-9-13-25(38-31(42)22(3)35)32(43)39-26(33(44)40-30)18-23-10-6-5-7-11-23;/h5-7,10-11,14-15,19,21-22,25-26,30H,8-9,12-13,16-18,20,35H2,1-4H3,(H,36,41)(H,37,45)(H,38,42)(H,39,43)(H,40,44);1H/t22-,25+,26+,30-;/m1./s1
InChIKeyZEXQDHALIBUHHQ-NNQKIKKZSA-N
XLogP1.15
TPSA189.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.25
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride with MolForge

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Related Compounds

(3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide
CID 135091929
1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 135108197
N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]-3-methylimidazole-4-carboxamide
CID 135118151
N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 135117529
N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide
CID 135090072
(8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 138807714
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-methoxyacetamide
CID 135104765
(2S)-N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-5-oxopyrrolidine-2-carboxamide
CID 169417004
(2S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-15-[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylbutanamide
CID 46849016
(2S)-2-acetamido-N-[(3S,6S,12S,15S,18S)-3-benzyl-15-[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylbutanamide
CID 44609579
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
CID 15088037
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride?
The IUPAC name of (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride (CID 171149441) is (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride is COc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2.Cl.
What is the InChIKey of (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride?
The InChIKey is ZEXQDHALIBUHHQ-NNQKIKKZSA-N. The full InChI is InChI=1S/C34H48N6O7.ClH/c1-21(2)30-34(45)37-17-8-12-24-14-15-27(46-4)28(19-24)47-20-29(41)36-16-9-13-25(38-31(42)22(3)35)32(43)39-26(33(44)40-30)18-23-10-6-5-7-11-23;/h5-7,10-11,14-15,19,21-22,25-26,30H,8-9,12-13,16-18,20,35H2,1-4H3,(H,36,41)(H,37,45)(H,38,42)(H,39,43)(H,40,44);1H/t22-,25+,26+,30-;/m1./s1.
What are the key properties of (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride?
(2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride has a molecular weight of 689.25 g/mol, XLogP of 1.15, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride is sourced from PubChem (CID 171149441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).