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

C29H45N6O10P — CID 11520319

IUPAC[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-(dimethylamino)-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(=O)N(C)C
InChIInChI=1S/C29H45N6O10P/c1-17(2)15-23(33-26(38)22(31-18(3)36)16-19-8-10-20(11-9-19)45-46(42,43)44)29(41)35-14-6-7-24(35)27(39)32-21(12-13-25(30)37)28(40)34(4)5/h8-11,17,21-24H,6-7,12-16H2,1-5H3,(H2,30,37)(H,31,36)(H,32,39)(H,33,38)(H2,42,43,44)/t21-,22-,23-,24-/m0/s1
InChIKeyYLOZHPWOAMIQAU-ZJZGAYNASA-N
MW668.69 g/mol
LogP-0.43
Rot. Bonds16

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-(dimethylamino)-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)-5-amino-1-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 11520319) has the molecular formula C29H45N6O10P and a molecular weight of 668.69 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-(dimethylamino)-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)-5-amino-1-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID11520319
Molecular FormulaC29H45N6O10P
Molecular Weight668.69 g/mol
Exact Mass668.29
IUPAC Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-(dimethylamino)-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(=O)N(C)C
InChIInChI=1S/C29H45N6O10P/c1-17(2)15-23(33-26(38)22(31-18(3)36)16-19-8-10-20(11-9-19)45-46(42,43)44)29(41)35-14-6-7-24(35)27(39)32-21(12-13-25(30)37)28(40)34(4)5/h8-11,17,21-24H,6-7,12-16H2,1-5H3,(H2,30,37)(H,31,36)(H,32,39)(H,33,38)(H2,42,43,44)/t21-,22-,23-,24-/m0/s1
InChIKeyYLOZHPWOAMIQAU-ZJZGAYNASA-N
XLogP-0.43
TPSA237.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.69
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-(dimethylamino)-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)-5-amino-1-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 11520319) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-(dimethylamino)-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)-5-amino-1-(dimethylamino)-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)-5-amino-1-(dimethylamino)-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(=O)N(C)C.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is YLOZHPWOAMIQAU-ZJZGAYNASA-N. The full InChI is InChI=1S/C29H45N6O10P/c1-17(2)15-23(33-26(38)22(31-18(3)36)16-19-8-10-20(11-9-19)45-46(42,43)44)29(41)35-14-6-7-24(35)27(39)32-21(12-13-25(30)37)28(40)34(4)5/h8-11,17,21-24H,6-7,12-16H2,1-5H3,(H2,30,37)(H,31,36)(H,32,39)(H,33,38)(H2,42,43,44)/t21-,22-,23-,24-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-(dimethylamino)-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)-5-amino-1-(dimethylamino)-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 668.69 g/mol, XLogP of -0.43, 16 rotatable bonds, 6 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)-5-amino-1-(dimethylamino)-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 11520319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).