1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine

C38H63N13O4 — CID 161415779

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.C[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H35N7O3.C19H28N6O/c1-12(6-20)10-26-11-14(23-18(29)25-19(2,3)4)5-15(26)9-21-7-13-8-22-17(28)24-16(13)27;1-19(2,3)17-24-12-15(16(26)25-17)14-7-5-13(6-8-14)11-22-9-4-10-23-18(20)21/h8,12,14-15,21H,5-7,9-11,20H2,1-4H3,(H2,23,25,29)(H2,22,24,27,28);5-8,12,22H,4,9-11H2,1-3H3,(H4,20,21,23)(H,24,25,26)/t12-,14+,15-;/m0./s1
InChIKeyVWBJPHNXNMNZHI-DWGNNRDYSA-N
MW766.01 g/mol
LogP0.78
Rot. Bonds15

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 161415779) has the molecular formula C38H63N13O4 and a molecular weight of 766.01 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
PubChem CID161415779
Molecular FormulaC38H63N13O4
Molecular Weight766.01 g/mol
Exact Mass765.51
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.C[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H35N7O3.C19H28N6O/c1-12(6-20)10-26-11-14(23-18(29)25-19(2,3)4)5-15(26)9-21-7-13-8-22-17(28)24-16(13)27;1-19(2,3)17-24-12-15(16(26)25-17)14-7-5-13(6-8-14)11-22-9-4-10-23-18(20)21/h8,12,14-15,21H,5-7,9-11,20H2,1-4H3,(H2,23,25,29)(H2,22,24,27,28);5-8,12,22H,4,9-11H2,1-3H3,(H4,20,21,23)(H,24,25,26)/t12-,14+,15-;/m0./s1
InChIKeyVWBJPHNXNMNZHI-DWGNNRDYSA-N
XLogP0.78
TPSA270.32 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.01
LogP ≤ 50.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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'}

Analyze 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine (CID 161415779) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.C[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is VWBJPHNXNMNZHI-DWGNNRDYSA-N. The full InChI is InChI=1S/C19H35N7O3.C19H28N6O/c1-12(6-20)10-26-11-14(23-18(29)25-19(2,3)4)5-15(26)9-21-7-13-8-22-17(28)24-16(13)27;1-19(2,3)17-24-12-15(16(26)25-17)14-7-5-13(6-8-14)11-22-9-4-10-23-18(20)21/h8,12,14-15,21H,5-7,9-11,20H2,1-4H3,(H2,23,25,29)(H2,22,24,27,28);5-8,12,22H,4,9-11H2,1-3H3,(H4,20,21,23)(H,24,25,26)/t12-,14+,15-;/m0./s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 766.01 g/mol, XLogP of 0.78, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 161415779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).