methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate

C27H28Cl2N8O4S — CID 89026576

IUPACmethyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](C)C1
InChIInChI=1S/C27H28Cl2N8O4S/c1-14-4-6-37(12-14)27(35-30-2)31-10-19(26(40)41-3)33-24(38)22-17(28)8-15-13-36(7-5-16(15)23(22)29)25(39)20-9-18-21(42-20)11-32-34-18/h8-9,11,14,19H,4-7,10,12-13H2,1,3H3,(H,31,35)(H,32,34)(H,33,38)/t14-,19-/m0/s1
InChIKeyLIDUSWNIOKGZFR-LIRRHRJNSA-N
MW631.55 g/mol
LogP3.52
Rot. Bonds6

About methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate

methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate (PubChem CID 89026576) has the molecular formula C27H28Cl2N8O4S and a molecular weight of 631.55 g/mol. Its IUPAC name is methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate
PubChem CID89026576
Molecular FormulaC27H28Cl2N8O4S
Molecular Weight631.55 g/mol
Exact Mass630.13
IUPAC Namemethyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](C)C1
InChIInChI=1S/C27H28Cl2N8O4S/c1-14-4-6-37(12-14)27(35-30-2)31-10-19(26(40)41-3)33-24(38)22-17(28)8-15-13-36(7-5-16(15)23(22)29)25(39)20-9-18-21(42-20)11-32-34-18/h8-9,11,14,19H,4-7,10,12-13H2,1,3H3,(H,31,35)(H,32,34)(H,33,38)/t14-,19-/m0/s1
InChIKeyLIDUSWNIOKGZFR-LIRRHRJNSA-N
XLogP3.52
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate (CID 89026576) is methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate is [C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](C)C1.
What is the InChIKey of methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate?
The InChIKey is LIDUSWNIOKGZFR-LIRRHRJNSA-N. The full InChI is InChI=1S/C27H28Cl2N8O4S/c1-14-4-6-37(12-14)27(35-30-2)31-10-19(26(40)41-3)33-24(38)22-17(28)8-15-13-36(7-5-16(15)23(22)29)25(39)20-9-18-21(42-20)11-32-34-18/h8-9,11,14,19H,4-7,10,12-13H2,1,3H3,(H,31,35)(H,32,34)(H,33,38)/t14-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate?
methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate has a molecular weight of 631.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate is sourced from PubChem (CID 89026576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).