(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H41ClN10O5 — CID 155556954

IUPAC(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C33H41ClN10O5/c1-19(45)41-26(15-24-16-38-18-40-24)31(48)42-25(7-4-12-39-33(36)37)30(47)43-27(13-20-8-10-23(34)11-9-20)32(49)44-17-22-6-3-2-5-21(22)14-28(44)29(35)46/h2-3,5-6,8-11,16,18,25-28H,4,7,12-15,17H2,1H3,(H2,35,46)(H,38,40)(H,41,45)(H,42,48)(H,43,47)(H4,36,37,39)/t25-,26-,27+,28-/m0/s1
InChIKeyBEIFOQGYNJPYEP-BPXGVECKSA-N
MW693.21 g/mol
LogP-0.19
Rot. Bonds15

About (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 155556954) has the molecular formula C33H41ClN10O5 and a molecular weight of 693.21 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID155556954
Molecular FormulaC33H41ClN10O5
Molecular Weight693.21 g/mol
Exact Mass692.29
IUPAC Name(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C33H41ClN10O5/c1-19(45)41-26(15-24-16-38-18-40-24)31(48)42-25(7-4-12-39-33(36)37)30(47)43-27(13-20-8-10-23(34)11-9-20)32(49)44-17-22-6-3-2-5-21(22)14-28(44)29(35)46/h2-3,5-6,8-11,16,18,25-28H,4,7,12-15,17H2,1H3,(H2,35,46)(H,38,40)(H,41,45)(H,42,48)(H,43,47)(H4,36,37,39)/t25-,26-,27+,28-/m0/s1
InChIKeyBEIFOQGYNJPYEP-BPXGVECKSA-N
XLogP-0.19
TPSA243.78 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 155556954) is (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BEIFOQGYNJPYEP-BPXGVECKSA-N. The full InChI is InChI=1S/C33H41ClN10O5/c1-19(45)41-26(15-24-16-38-18-40-24)31(48)42-25(7-4-12-39-33(36)37)30(47)43-27(13-20-8-10-23(34)11-9-20)32(49)44-17-22-6-3-2-5-21(22)14-28(44)29(35)46/h2-3,5-6,8-11,16,18,25-28H,4,7,12-15,17H2,1H3,(H2,35,46)(H,38,40)(H,41,45)(H,42,48)(H,43,47)(H4,36,37,39)/t25-,26-,27+,28-/m0/s1.
What are the key properties of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 693.21 g/mol, XLogP of -0.19, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 155556954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).