1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide

C30H46N10O4 — CID 10153299

IUPAC1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide
SMILES[H]/N=C(\N)CNC(=O)C1CC(NC(=O)C2=CC=C(C(=O)NC3CC(C(=O)NC/C(N)=N/[H])N(CC4CC4)C3)CC2)CN1CC1CC1
InChIInChI=1S/C30H46N10O4/c31-25(32)11-35-29(43)23-9-21(15-39(23)13-17-1-2-17)37-27(41)19-5-7-20(8-6-19)28(42)38-22-10-24(30(44)36-12-26(33)34)40(16-22)14-18-3-4-18/h5,7,17-18,21-24H,1-4,6,8-16H2,(H3,31,32)(H3,33,34)(H,35,43)(H,36,44)(H,37,41)(H,38,42)
InChIKeyJMLOMHSBHKFVQL-UHFFFAOYSA-N
MW610.76 g/mol
LogP-1.32
Rot. Bonds14

About 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide

1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide (PubChem CID 10153299) has the molecular formula C30H46N10O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide
PubChem CID10153299
Molecular FormulaC30H46N10O4
Molecular Weight610.76 g/mol
Exact Mass610.37
IUPAC Name1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide
SMILES[H]/N=C(\N)CNC(=O)C1CC(NC(=O)C2=CC=C(C(=O)NC3CC(C(=O)NC/C(N)=N/[H])N(CC4CC4)C3)CC2)CN1CC1CC1
InChIInChI=1S/C30H46N10O4/c31-25(32)11-35-29(43)23-9-21(15-39(23)13-17-1-2-17)37-27(41)19-5-7-20(8-6-19)28(42)38-22-10-24(30(44)36-12-26(33)34)40(16-22)14-18-3-4-18/h5,7,17-18,21-24H,1-4,6,8-16H2,(H3,31,32)(H3,33,34)(H,35,43)(H,36,44)(H,37,41)(H,38,42)
InChIKeyJMLOMHSBHKFVQL-UHFFFAOYSA-N
XLogP-1.32
TPSA222.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 5-1.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide (CID 10153299) is 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide is [H]/N=C(\N)CNC(=O)C1CC(NC(=O)C2=CC=C(C(=O)NC3CC(C(=O)NC/C(N)=N/[H])N(CC4CC4)C3)CC2)CN1CC1CC1.
What is the InChIKey of 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide?
The InChIKey is JMLOMHSBHKFVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N10O4/c31-25(32)11-35-29(43)23-9-21(15-39(23)13-17-1-2-17)37-27(41)19-5-7-20(8-6-19)28(42)38-22-10-24(30(44)36-12-26(33)34)40(16-22)14-18-3-4-18/h5,7,17-18,21-24H,1-4,6,8-16H2,(H3,31,32)(H3,33,34)(H,35,43)(H,36,44)(H,37,41)(H,38,42).
What are the key properties of 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide?
1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide has a molecular weight of 610.76 g/mol, XLogP of -1.32, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[5-[(2-amino-2-iminoethyl)carbamoyl]-1-(cyclopropylmethyl)pyrrolidin-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide is sourced from PubChem (CID 10153299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).