phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C38H51Cl2N7O7 — CID 90674492

IUPACphenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)O[14CH2]c1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C38H51Cl2N7O7/c1-26(2)22-30(44-37(52)32-11-7-19-47(32)38(53)54-25-27-8-4-3-5-9-27)35(50)42-24-34(49)46-18-6-10-31(46)36(51)41-23-33(48)43-28-12-14-29(15-13-28)45(20-16-39)21-17-40/h3-5,8-9,12-15,26,30-32H,6-7,10-11,16-25H2,1-2H3,(H,41,51)(H,42,50)(H,43,48)(H,44,52)/t30-,31-,32-/m0/s1/i25+2
InChIKeySCJZRTLUUMTJHZ-LZBOUEAOSA-N
MW790.77 g/mol
LogP3.46
Rot. Bonds18

About phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90674492) has the molecular formula C38H51Cl2N7O7 and a molecular weight of 790.77 g/mol. Its IUPAC name is phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90674492
Molecular FormulaC38H51Cl2N7O7
Molecular Weight790.77 g/mol
Exact Mass789.33
IUPAC Namephenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)O[14CH2]c1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C38H51Cl2N7O7/c1-26(2)22-30(44-37(52)32-11-7-19-47(32)38(53)54-25-27-8-4-3-5-9-27)35(50)42-24-34(49)46-18-6-10-31(46)36(51)41-23-33(48)43-28-12-14-29(15-13-28)45(20-16-39)21-17-40/h3-5,8-9,12-15,26,30-32H,6-7,10-11,16-25H2,1-2H3,(H,41,51)(H,42,50)(H,43,48)(H,44,52)/t30-,31-,32-/m0/s1/i25+2
InChIKeySCJZRTLUUMTJHZ-LZBOUEAOSA-N
XLogP3.46
TPSA169.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.77
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3052087
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 46909056
4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 129392646
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175704313
2-[[(2S)-4-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
CID 7154484
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785
4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 150488033
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 99689139
(2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 126704535
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 102092572
(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175796744

Frequently Asked Questions

What is the IUPAC name of phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 90674492) is phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)O[14CH2]c1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SCJZRTLUUMTJHZ-LZBOUEAOSA-N. The full InChI is InChI=1S/C38H51Cl2N7O7/c1-26(2)22-30(44-37(52)32-11-7-19-47(32)38(53)54-25-27-8-4-3-5-9-27)35(50)42-24-34(49)46-18-6-10-31(46)36(51)41-23-33(48)43-28-12-14-29(15-13-28)45(20-16-39)21-17-40/h3-5,8-9,12-15,26,30-32H,6-7,10-11,16-25H2,1-2H3,(H,41,51)(H,42,50)(H,43,48)(H,44,52)/t30-,31-,32-/m0/s1/i25+2.
What are the key properties of phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 790.77 g/mol, XLogP of 3.46, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(114C)methyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90674492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).