(2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid

C72H93N8O20P — CID 102076662

IUPAC(2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESCC(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)c1ccc(CCOP(=O)(O)CC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C72H93N8O20P/c1-51(81)73-64(31-19-42-78(53(3)83)97-47-58-24-12-7-13-25-58)69(89)75-66(33-21-44-80(55(5)85)99-49-60-28-16-9-17-29-60)71(91)76-65(32-20-43-79(54(4)84)98-48-59-26-14-8-15-27-59)70(90)74-63(30-18-41-77(52(2)82)96-46-57-22-10-6-11-23-57)68(88)61-36-34-56(35-37-61)40-45-100-101(94,95)50-62(72(92)93)38-39-67(86)87/h6-17,22-29,34-37,62-66H,18-21,30-33,38-50H2,1-5H3,(H,73,81)(H,74,90)(H,75,89)(H,76,91)(H,86,87)(H,92,93)(H,94,95)/t62?,63-,64-,65-,66-/m0/s1
InChIKeyRHSYAYLYGFJWEQ-MZOQJUMRSA-N
MW1421.55 g/mol
LogP7.18
Rot. Bonds47

About (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid

(2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 102076662) has the molecular formula C72H93N8O20P and a molecular weight of 1421.55 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID102076662
Molecular FormulaC72H93N8O20P
Molecular Weight1421.55 g/mol
Exact Mass1420.62
IUPAC Name(2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESCC(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)c1ccc(CCOP(=O)(O)CC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C72H93N8O20P/c1-51(81)73-64(31-19-42-78(53(3)83)97-47-58-24-12-7-13-25-58)69(89)75-66(33-21-44-80(55(5)85)99-49-60-28-16-9-17-29-60)71(91)76-65(32-20-43-79(54(4)84)98-48-59-26-14-8-15-27-59)70(90)74-63(30-18-41-77(52(2)82)96-46-57-22-10-6-11-23-57)68(88)61-36-34-56(35-37-61)40-45-100-101(94,95)50-62(72(92)93)38-39-67(86)87/h6-17,22-29,34-37,62-66H,18-21,30-33,38-50H2,1-5H3,(H,73,81)(H,74,90)(H,75,89)(H,76,91)(H,86,87)(H,92,93)(H,94,95)/t62?,63-,64-,65-,66-/m0/s1
InChIKeyRHSYAYLYGFJWEQ-MZOQJUMRSA-N
XLogP7.18
TPSA372.76 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds47
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001421.55
LogP ≤ 57.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid with MolForge

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Related Compounds

2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
3-[acetyl(phenylmethoxy)amino]propanoic acid
CID 10060062
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
CID 59055890
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
5-[acetyl(phenylmethoxy)amino]-N-[5-[4-cyanobutyl(phenylmethoxy)amino]-5-oxopentyl]-N-phenylmethoxypentanamide
CID 10100838
2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid
CID 118879129
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate
CID 59706035
3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid
CID 101237640
2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid
CID 22466181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid (CID 102076662) is (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid is CC(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)N[C@@H](CCCN(OCc1ccccc1)C(C)=O)C(=O)c1ccc(CCOP(=O)(O)CC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is RHSYAYLYGFJWEQ-MZOQJUMRSA-N. The full InChI is InChI=1S/C72H93N8O20P/c1-51(81)73-64(31-19-42-78(53(3)83)97-47-58-24-12-7-13-25-58)69(89)75-66(33-21-44-80(55(5)85)99-49-60-28-16-9-17-29-60)71(91)76-65(32-20-43-79(54(4)84)98-48-59-26-14-8-15-27-59)70(90)74-63(30-18-41-77(52(2)82)96-46-57-22-10-6-11-23-57)68(88)61-36-34-56(35-37-61)40-45-100-101(94,95)50-62(72(92)93)38-39-67(86)87/h6-17,22-29,34-37,62-66H,18-21,30-33,38-50H2,1-5H3,(H,73,81)(H,74,90)(H,75,89)(H,76,91)(H,86,87)(H,92,93)(H,94,95)/t62?,63-,64-,65-,66-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid?
(2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 1421.55 g/mol, XLogP of 7.18, 47 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 102076662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).