(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid

C31H33N5O5 — CID 10325392

IUPAC(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C31H33N5O5/c1-17-11-21(37)12-18(2)22(17)14-23(32)30(39)36-16-20-8-4-3-7-19(20)13-27(36)29(38)35-26(31(40)41)15-28-33-24-9-5-6-10-25(24)34-28/h3-12,23,26-27,37H,13-16,32H2,1-2H3,(H,33,34)(H,35,38)(H,40,41)/t23-,26-,27-/m0/s1
InChIKeyJXFPKICARFQMQZ-YGPDHOBYSA-N
MW555.64 g/mol
LogP2.52
Rot. Bonds8

About (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid

(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid (PubChem CID 10325392) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid
PubChem CID10325392
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C31H33N5O5/c1-17-11-21(37)12-18(2)22(17)14-23(32)30(39)36-16-20-8-4-3-7-19(20)13-27(36)29(38)35-26(31(40)41)15-28-33-24-9-5-6-10-25(24)34-28/h3-12,23,26-27,37H,13-16,32H2,1-2H3,(H,33,34)(H,35,38)(H,40,41)/t23-,26-,27-/m0/s1
InChIKeyJXFPKICARFQMQZ-YGPDHOBYSA-N
XLogP2.52
TPSA161.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Ufp-502
CID 10345770
Ufp-512
CID 10918703
H-Dmt-Tic-NH-(S)CH(CH2-COOH)-Bid(N1-Me)
CID 25033949
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid
CID 25033951
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid(N1-Me)
CID 25034016
H-Dmt-Tic-NH-CH2-ImidPh
CID 44451637
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propan-1-one
CID 9909946
2-Amino-3-(4-hydroxy-phenyl)-1-[3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-propan-1-one
CID 9932852
(S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 11213149
H-Dmt-Aba-Gly-NH-CH2-Bid
CID 11721803
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 10367892
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 10479670

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid (CID 10325392) is (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is JXFPKICARFQMQZ-YGPDHOBYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-17-11-21(37)12-18(2)22(17)14-23(32)30(39)36-16-20-8-4-3-7-19(20)13-27(36)29(38)35-26(31(40)41)15-28-33-24-9-5-6-10-25(24)34-28/h3-12,23,26-27,37H,13-16,32H2,1-2H3,(H,33,34)(H,35,38)(H,40,41)/t23-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid?
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 555.64 g/mol, XLogP of 2.52, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 10325392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).