(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C38H39N5O6 — CID 73356102

IUPAC(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C38H39N5O6/c39-30(19-26-15-17-27(18-16-26)34(40)44)37(47)43-23-29-14-8-7-13-28(29)22-33(43)36(46)41-31(20-24-9-3-1-4-10-24)35(45)42-32(38(48)49)21-25-11-5-2-6-12-25/h1-18,30-33H,19-23,39H2,(H2,40,44)(H,41,46)(H,42,45)(H,48,49)/t30-,31-,32-,33-/m0/s1
InChIKeyKMWRAUDRFSBFBR-YRCZKMHPSA-N
MW661.76 g/mol
LogP2.15
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 73356102) has the molecular formula C38H39N5O6 and a molecular weight of 661.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID73356102
Molecular FormulaC38H39N5O6
Molecular Weight661.76 g/mol
Exact Mass661.29
IUPAC Name(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C38H39N5O6/c39-30(19-26-15-17-27(18-16-26)34(40)44)37(47)43-23-29-14-8-7-13-28(29)22-33(43)36(46)41-31(20-24-9-3-1-4-10-24)35(45)42-32(38(48)49)21-25-11-5-2-6-12-25/h1-18,30-33H,19-23,39H2,(H2,40,44)(H,41,46)(H,42,45)(H,48,49)/t30-,31-,32-,33-/m0/s1
InChIKeyKMWRAUDRFSBFBR-YRCZKMHPSA-N
XLogP2.15
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.76
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 73356102) is (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is KMWRAUDRFSBFBR-YRCZKMHPSA-N. The full InChI is InChI=1S/C38H39N5O6/c39-30(19-26-15-17-27(18-16-26)34(40)44)37(47)43-23-29-14-8-7-13-28(29)22-33(43)36(46)41-31(20-24-9-3-1-4-10-24)35(45)42-32(38(48)49)21-25-11-5-2-6-12-25/h1-18,30-33H,19-23,39H2,(H2,40,44)(H,41,46)(H,42,45)(H,48,49)/t30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 661.76 g/mol, XLogP of 2.15, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 73356102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).