(2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide

C16H26Cl2N5O4P — CID 59248864

IUPAC(2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide
SMILESNC(=O)CC[C@H](N)C(=O)Nc1ccc(COP(N)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C16H26Cl2N5O4P/c17-7-9-23(10-8-18)28(21,26)27-11-12-1-3-13(4-2-12)22-16(25)14(19)5-6-15(20)24/h1-4,14H,5-11,19H2,(H2,20,24)(H2,21,26)(H,22,25)/t14-,28?/m0/s1
InChIKeyXGYPDODJWLMTCB-DCXKMBIZSA-N
MW454.30 g/mol
LogP1.58
Rot. Bonds13

About (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide

(2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide (PubChem CID 59248864) has the molecular formula C16H26Cl2N5O4P and a molecular weight of 454.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide
PubChem CID59248864
Molecular FormulaC16H26Cl2N5O4P
Molecular Weight454.30 g/mol
Exact Mass453.11
IUPAC Name(2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide
SMILESNC(=O)CC[C@H](N)C(=O)Nc1ccc(COP(N)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C16H26Cl2N5O4P/c17-7-9-23(10-8-18)28(21,26)27-11-12-1-3-13(4-2-12)22-16(25)14(19)5-6-15(20)24/h1-4,14H,5-11,19H2,(H2,20,24)(H2,21,26)(H,22,25)/t14-,28?/m0/s1
InChIKeyXGYPDODJWLMTCB-DCXKMBIZSA-N
XLogP1.58
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(4-benzylphenyl)pentanediamide
CID 134586537
(2S)-2-amino-N-naphthalen-2-ylpentanediamide
CID 7020027
(2S)-2-amino-N-[4-(2-amino-2-oxoethyl)phenyl]pentanamide
CID 107568624
2-amino-N-isoquinolin-6-ylpentanediamide
CID 135200054
(5R)-2,5-diamino-N'-[4-(hydroxymethyl)phenyl]hexanediamide
CID 134519915
4-(2-aminopentanoylamino)benzamide;hydrochloride
CID 119262578
2-amino-N-(4-hydroxyphenyl)-4-methoxybutanamide
CID 62472832
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
methyl 4-[(2-amino-5-methoxypentanoyl)amino]benzoate
CID 81089380
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118017261
methyl N-[4-[(2-amino-5-methoxypentanoyl)amino]phenyl]carbamate
CID 81071019

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide?
The IUPAC name of (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide (CID 59248864) is (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide is NC(=O)CC[C@H](N)C(=O)Nc1ccc(COP(N)(=O)N(CCCl)CCCl)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide?
The InChIKey is XGYPDODJWLMTCB-DCXKMBIZSA-N. The full InChI is InChI=1S/C16H26Cl2N5O4P/c17-7-9-23(10-8-18)28(21,26)27-11-12-1-3-13(4-2-12)22-16(25)14(19)5-6-15(20)24/h1-4,14H,5-11,19H2,(H2,20,24)(H2,21,26)(H,22,25)/t14-,28?/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide?
(2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide has a molecular weight of 454.30 g/mol, XLogP of 1.58, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]phenyl]pentanediamide is sourced from PubChem (CID 59248864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).