3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide

C29H38N12O4 — CID 11104088

IUPAC3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(C(=O)Nc3cc(C(=O)NCC/C(N)=N/[H])n(CC4CC4)c3)[nH]n2)cn1CC1CC1
InChIInChI=1S/C29H38N12O4/c30-24(31)5-7-34-28(44)22-9-18(14-40(22)12-16-1-2-16)36-26(42)20-11-21(39-38-20)27(43)37-19-10-23(29(45)35-8-6-25(32)33)41(15-19)13-17-3-4-17/h9-11,14-17H,1-8,12-13H2,(H3,30,31)(H3,32,33)(H,34,44)(H,35,45)(H,36,42)(H,37,43)(H,38,39)
InChIKeyKZBLHAQWFYKFQP-UHFFFAOYSA-N
MW618.70 g/mol
LogP1.45
Rot. Bonds16

About 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide

3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide (PubChem CID 11104088) has the molecular formula C29H38N12O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide
PubChem CID11104088
Molecular FormulaC29H38N12O4
Molecular Weight618.70 g/mol
Exact Mass618.31
IUPAC Name3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(C(=O)Nc3cc(C(=O)NCC/C(N)=N/[H])n(CC4CC4)c3)[nH]n2)cn1CC1CC1
InChIInChI=1S/C29H38N12O4/c30-24(31)5-7-34-28(44)22-9-18(14-40(22)12-16-1-2-16)36-26(42)20-11-21(39-38-20)27(43)37-19-10-23(29(45)35-8-6-25(32)33)41(15-19)13-17-3-4-17/h9-11,14-17H,1-8,12-13H2,(H3,30,31)(H3,32,33)(H,34,44)(H,35,45)(H,36,42)(H,37,43)(H,38,39)
InChIKeyKZBLHAQWFYKFQP-UHFFFAOYSA-N
XLogP1.45
TPSA254.68 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 51.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide (CID 11104088) is 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(C(=O)Nc3cc(C(=O)NCC/C(N)=N/[H])n(CC4CC4)c3)[nH]n2)cn1CC1CC1.
What is the InChIKey of 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide?
The InChIKey is KZBLHAQWFYKFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N12O4/c30-24(31)5-7-34-28(44)22-9-18(14-40(22)12-16-1-2-16)36-26(42)20-11-21(39-38-20)27(43)37-19-10-23(29(45)35-8-6-25(32)33)41(15-19)13-17-3-4-17/h9-11,14-17H,1-8,12-13H2,(H3,30,31)(H3,32,33)(H,34,44)(H,35,45)(H,36,42)(H,37,43)(H,38,39).
What are the key properties of 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide?
3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide has a molecular weight of 618.70 g/mol, XLogP of 1.45, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]-1H-pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11104088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).