[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C31H53N4O8P — CID 10722796

IUPAC[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCCCCCCN(CCCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIInChI=1S/C31H53N4O8P/c1-7-9-11-13-19-35(20-14-12-10-8-2)31(39)23(5)32-30(38)28(22(3)4)34-29(37)27(33-24(6)36)21-25-15-17-26(18-16-25)43-44(40,41)42/h15-18,22-23,27-28H,7-14,19-21H2,1-6H3,(H,32,38)(H,33,36)(H,34,37)(H2,40,41,42)/t23-,27+,28+/m1/s1
InChIKeyWKENBZRMFRFVRD-UIUQJESISA-N
MW640.76 g/mol
LogP3.84
Rot. Bonds21

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 10722796) has the molecular formula C31H53N4O8P and a molecular weight of 640.76 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID10722796
Molecular FormulaC31H53N4O8P
Molecular Weight640.76 g/mol
Exact Mass640.36
IUPAC Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCCCCCCN(CCCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIInChI=1S/C31H53N4O8P/c1-7-9-11-13-19-35(20-14-12-10-8-2)31(39)23(5)32-30(38)28(22(3)4)34-29(37)27(33-24(6)36)21-25-15-17-26(18-16-25)43-44(40,41)42/h15-18,22-23,27-28H,7-14,19-21H2,1-6H3,(H,32,38)(H,33,36)(H,34,37)(H2,40,41,42)/t23-,27+,28+/m1/s1
InChIKeyWKENBZRMFRFVRD-UIUQJESISA-N
XLogP3.84
TPSA174.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.76
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate 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 [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 10722796) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CCCCCCN(CCCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is WKENBZRMFRFVRD-UIUQJESISA-N. The full InChI is InChI=1S/C31H53N4O8P/c1-7-9-11-13-19-35(20-14-12-10-8-2)31(39)23(5)32-30(38)28(22(3)4)34-29(37)27(33-24(6)36)21-25-15-17-26(18-16-25)43-44(40,41)42/h15-18,22-23,27-28H,7-14,19-21H2,1-6H3,(H,32,38)(H,33,36)(H,34,37)(H2,40,41,42)/t23-,27+,28+/m1/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 640.76 g/mol, XLogP of 3.84, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 10722796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).