(3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid

C26H32N6O7 — CID 89206548

IUPAC(3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)NC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)C(C(=O)N[C@H](C=O)CC(=O)O)C1
InChIInChI=1S/C26H32N6O7/c1-15(2)28-26(39)31-10-11-32(20(13-31)23(36)30-18(14-33)12-21(34)35)25(38)16(3)29-24(37)22-19-7-5-4-6-17(19)8-9-27-22/h4-9,14-16,18,20H,10-13H2,1-3H3,(H,28,39)(H,29,37)(H,30,36)(H,34,35)/t16-,18-,20?/m0/s1
InChIKeyAPPCXALUCWGPSV-WWKKGYIRSA-N
MW540.58 g/mol
LogP0.14
Rot. Bonds9

About (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89206548) has the molecular formula C26H32N6O7 and a molecular weight of 540.58 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID89206548
Molecular FormulaC26H32N6O7
Molecular Weight540.58 g/mol
Exact Mass540.23
IUPAC Name(3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)NC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)C(C(=O)N[C@H](C=O)CC(=O)O)C1
InChIInChI=1S/C26H32N6O7/c1-15(2)28-26(39)31-10-11-32(20(13-31)23(36)30-18(14-33)12-21(34)35)25(38)16(3)29-24(37)22-19-7-5-4-6-17(19)8-9-27-22/h4-9,14-16,18,20H,10-13H2,1-3H3,(H,28,39)(H,29,37)(H,30,36)(H,34,35)/t16-,18-,20?/m0/s1
InChIKeyAPPCXALUCWGPSV-WWKKGYIRSA-N
XLogP0.14
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid (CID 89206548) is (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)NC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)C(C(=O)N[C@H](C=O)CC(=O)O)C1.
What is the InChIKey of (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is APPCXALUCWGPSV-WWKKGYIRSA-N. The full InChI is InChI=1S/C26H32N6O7/c1-15(2)28-26(39)31-10-11-32(20(13-31)23(36)30-18(14-33)12-21(34)35)25(38)16(3)29-24(37)22-19-7-5-4-6-17(19)8-9-27-22/h4-9,14-16,18,20H,10-13H2,1-3H3,(H,28,39)(H,29,37)(H,30,36)(H,34,35)/t16-,18-,20?/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 540.58 g/mol, XLogP of 0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89206548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).