[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C27H41N6O10P — CID 24768129

IUPAC[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C27H41N6O10P/c1-15(2)13-21(27(39)33-12-4-5-22(33)26(38)31-19(24(29)36)10-11-23(28)35)32-25(37)20(30-16(3)34)14-17-6-8-18(9-7-17)43-44(40,41)42/h6-9,15,19-22H,4-5,10-14H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,34)(H,31,38)(H,32,37)(H2,40,41,42)/t19-,20-,21-,22-/m0/s1
InChIKeyVRWGJYWTUFHEQV-CMOCDZPBSA-N
MW640.63 g/mol
LogP-1.04
Rot. Bonds16

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 24768129) has the molecular formula C27H41N6O10P and a molecular weight of 640.63 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID24768129
Molecular FormulaC27H41N6O10P
Molecular Weight640.63 g/mol
Exact Mass640.26
IUPAC Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C27H41N6O10P/c1-15(2)13-21(27(39)33-12-4-5-22(33)26(38)31-19(24(29)36)10-11-23(28)35)32-25(37)20(30-16(3)34)14-17-6-8-18(9-7-17)43-44(40,41)42/h6-9,15,19-22H,4-5,10-14H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,34)(H,31,38)(H,32,37)(H2,40,41,42)/t19-,20-,21-,22-/m0/s1
InChIKeyVRWGJYWTUFHEQV-CMOCDZPBSA-N
XLogP-1.04
TPSA260.55 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 5-1.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 24768129) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is VRWGJYWTUFHEQV-CMOCDZPBSA-N. The full InChI is InChI=1S/C27H41N6O10P/c1-15(2)13-21(27(39)33-12-4-5-22(33)26(38)31-19(24(29)36)10-11-23(28)35)32-25(37)20(30-16(3)34)14-17-6-8-18(9-7-17)43-44(40,41)42/h6-9,15,19-22H,4-5,10-14H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,34)(H,31,38)(H,32,37)(H2,40,41,42)/t19-,20-,21-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 640.63 g/mol, XLogP of -1.04, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 24768129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).