(2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C63H104N8O22 — CID 171782428

IUPAC(2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1cc(C[C@@H](C[C@H](C)C(=O)O)NC(=O)OC(C)(C)C)ccc1O)C(C)C
InChIInChI=1S/C63H104N8O22/c1-45(2)55(58(76)68-50(17-13-21-66-60(64)79)56(74)69-52-42-48(18-19-53(52)72)41-49(40-46(3)59(77)78)67-62(81)93-63(4,5)6)71-57(75)51(70-61(80)92-43-47-14-9-8-10-15-47)16-11-12-20-65-54(73)44-91-39-38-90-37-36-89-35-34-88-33-32-87-31-30-86-29-28-85-27-26-84-25-24-83-23-22-82-7/h8-10,14-15,18-19,42,45-46,49-51,55,72H,11-13,16-17,20-41,43-44H2,1-7H3,(H,65,73)(H,67,81)(H,68,76)(H,69,74)(H,70,80)(H,71,75)(H,77,78)(H3,64,66,79)/t46-,49+,50-,51-,55-/m0/s1
InChIKeyGAXSYWMSKNTWBJ-REHDIFQASA-N
MW1325.56 g/mol
LogP3.33
Rot. Bonds54

About (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 171782428) has the molecular formula C63H104N8O22 and a molecular weight of 1325.56 g/mol. Its IUPAC name is (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID171782428
Molecular FormulaC63H104N8O22
Molecular Weight1325.56 g/mol
Exact Mass1324.73
IUPAC Name(2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1cc(C[C@@H](C[C@H](C)C(=O)O)NC(=O)OC(C)(C)C)ccc1O)C(C)C
InChIInChI=1S/C63H104N8O22/c1-45(2)55(58(76)68-50(17-13-21-66-60(64)79)56(74)69-52-42-48(18-19-53(52)72)41-49(40-46(3)59(77)78)67-62(81)93-63(4,5)6)71-57(75)51(70-61(80)92-43-47-14-9-8-10-15-47)16-11-12-20-65-54(73)44-91-39-38-90-37-36-89-35-34-88-33-32-87-31-30-86-29-28-85-27-26-84-25-24-83-23-22-82-7/h8-10,14-15,18-19,42,45-46,49-51,55,72H,11-13,16-17,20-41,43-44H2,1-7H3,(H,65,73)(H,67,81)(H,68,76)(H,69,74)(H,70,80)(H,71,75)(H,77,78)(H3,64,66,79)/t46-,49+,50-,51-,55-/m0/s1
InChIKeyGAXSYWMSKNTWBJ-REHDIFQASA-N
XLogP3.33
TPSA398.01 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds54
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.56
LogP ≤ 53.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 171782428) is (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1cc(C[C@@H](C[C@H](C)C(=O)O)NC(=O)OC(C)(C)C)ccc1O)C(C)C.
What is the InChIKey of (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is GAXSYWMSKNTWBJ-REHDIFQASA-N. The full InChI is InChI=1S/C63H104N8O22/c1-45(2)55(58(76)68-50(17-13-21-66-60(64)79)56(74)69-52-42-48(18-19-53(52)72)41-49(40-46(3)59(77)78)67-62(81)93-63(4,5)6)71-57(75)51(70-61(80)92-43-47-14-9-8-10-15-47)16-11-12-20-65-54(73)44-91-39-38-90-37-36-89-35-34-88-33-32-87-31-30-86-29-28-85-27-26-84-25-24-83-23-22-82-7/h8-10,14-15,18-19,42,45-46,49-51,55,72H,11-13,16-17,20-41,43-44H2,1-7H3,(H,65,73)(H,67,81)(H,68,76)(H,69,74)(H,70,80)(H,71,75)(H,77,78)(H3,64,66,79)/t46-,49+,50-,51-,55-/m0/s1.
What are the key properties of (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 1325.56 g/mol, XLogP of 3.33, 54 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 171782428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).