3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid

C45H47Cl2N5O11 — CID 44632442

IUPAC3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid
SMILESCN(CCN(C)C(=O)Oc1ccc2cc(COC(=O)NC(Cc3ccc(N(CCCl)CCCl)cc3)C(=O)O)c(=O)oc2c1)C(=O)OCc1ccc(NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C45H47Cl2N5O11/c1-50(44(58)61-28-32-8-13-35(14-9-32)48-40(53)25-30-6-4-3-5-7-30)22-23-51(2)45(59)62-37-17-12-33-26-34(42(56)63-39(33)27-37)29-60-43(57)49-38(41(54)55)24-31-10-15-36(16-11-31)52(20-18-46)21-19-47/h3-17,26-27,38H,18-25,28-29H2,1-2H3,(H,48,53)(H,49,57)(H,54,55)
InChIKeyCNDFOLLOJQTJGJ-UHFFFAOYSA-N
MW904.80 g/mol
LogP6.88
Rot. Bonds20

About 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid

3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid (PubChem CID 44632442) has the molecular formula C45H47Cl2N5O11 and a molecular weight of 904.80 g/mol. Its IUPAC name is 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid
PubChem CID44632442
Molecular FormulaC45H47Cl2N5O11
Molecular Weight904.80 g/mol
Exact Mass903.26
IUPAC Name3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid
SMILESCN(CCN(C)C(=O)Oc1ccc2cc(COC(=O)NC(Cc3ccc(N(CCCl)CCCl)cc3)C(=O)O)c(=O)oc2c1)C(=O)OCc1ccc(NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C45H47Cl2N5O11/c1-50(44(58)61-28-32-8-13-35(14-9-32)48-40(53)25-30-6-4-3-5-7-30)22-23-51(2)45(59)62-37-17-12-33-26-34(42(56)63-39(33)27-37)29-60-43(57)49-38(41(54)55)24-31-10-15-36(16-11-31)52(20-18-46)21-19-47/h3-17,26-27,38H,18-25,28-29H2,1-2H3,(H,48,53)(H,49,57)(H,54,55)
InChIKeyCNDFOLLOJQTJGJ-UHFFFAOYSA-N
XLogP6.88
TPSA197.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.80
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3568465
2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 3042777
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid
CID 102434965
benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 22823404
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid (CID 44632442) is 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid is CN(CCN(C)C(=O)Oc1ccc2cc(COC(=O)NC(Cc3ccc(N(CCCl)CCCl)cc3)C(=O)O)c(=O)oc2c1)C(=O)OCc1ccc(NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid?
The InChIKey is CNDFOLLOJQTJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47Cl2N5O11/c1-50(44(58)61-28-32-8-13-35(14-9-32)48-40(53)25-30-6-4-3-5-7-30)22-23-51(2)45(59)62-37-17-12-33-26-34(42(56)63-39(33)27-37)29-60-43(57)49-38(41(54)55)24-31-10-15-36(16-11-31)52(20-18-46)21-19-47/h3-17,26-27,38H,18-25,28-29H2,1-2H3,(H,48,53)(H,49,57)(H,54,55).
What are the key properties of 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid?
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid has a molecular weight of 904.80 g/mol, XLogP of 6.88, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 44632442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).