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

C36H57N8O13P — CID 24768126

IUPAC[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)O
InChIInChI=1S/C36H57N8O13P/c1-18(2)16-26(41-33(50)25(39-21(6)46)17-22-9-11-23(12-10-22)57-58(54,55)56)36(53)44-15-7-8-27(44)34(51)40-24(13-14-28(37)47)32(49)43-30(20(5)45)35(52)42-29(19(3)4)31(38)48/h9-12,18-20,24-27,29-30,45H,7-8,13-17H2,1-6H3,(H2,37,47)(H2,38,48)(H,39,46)(H,40,51)(H,41,50)(H,42,52)(H,43,49)(H2,54,55,56)/t20?,24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyQTNRFRVPGRRMLR-GUPZZSRQSA-N
MW840.87 g/mol
LogP-2.03
Rot. Bonds22

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 24768126) has the molecular formula C36H57N8O13P and a molecular weight of 840.87 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID24768126
Molecular FormulaC36H57N8O13P
Molecular Weight840.87 g/mol
Exact Mass840.38
IUPAC Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)O
InChIInChI=1S/C36H57N8O13P/c1-18(2)16-26(41-33(50)25(39-21(6)46)17-22-9-11-23(12-10-22)57-58(54,55)56)36(53)44-15-7-8-27(44)34(51)40-24(13-14-28(37)47)32(49)43-30(20(5)45)35(52)42-29(19(3)4)31(38)48/h9-12,18-20,24-27,29-30,45H,7-8,13-17H2,1-6H3,(H2,37,47)(H2,38,48)(H,39,46)(H,40,51)(H,41,50)(H,42,52)(H,43,49)(H2,54,55,56)/t20?,24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyQTNRFRVPGRRMLR-GUPZZSRQSA-N
XLogP-2.03
TPSA338.98 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 5-2.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 24768126) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)O.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is QTNRFRVPGRRMLR-GUPZZSRQSA-N. The full InChI is InChI=1S/C36H57N8O13P/c1-18(2)16-26(41-33(50)25(39-21(6)46)17-22-9-11-23(12-10-22)57-58(54,55)56)36(53)44-15-7-8-27(44)34(51)40-24(13-14-28(37)47)32(49)43-30(20(5)45)35(52)42-29(19(3)4)31(38)48/h9-12,18-20,24-27,29-30,45H,7-8,13-17H2,1-6H3,(H2,37,47)(H2,38,48)(H,39,46)(H,40,51)(H,41,50)(H,42,52)(H,43,49)(H2,54,55,56)/t20?,24-,25-,26-,27-,29-,30-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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 840.87 g/mol, XLogP of -2.03, 22 rotatable bonds, 10 hydrogen bond donors, and 11 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-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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 24768126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).