tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate

C43H58N4O9 — CID 172713539

IUPACtert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate
SMILESCC(C)CCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C43H58N4O9/c1-28(2)22-23-44-38(50)33(20-21-36(48)55-42(3,4)5)45-40(52)35(26-37(49)56-43(6,7)8)46-39(51)34(47-41(53)54-27-29-14-10-9-11-15-29)25-30-18-19-31-16-12-13-17-32(31)24-30/h9-19,24,28,33-35H,20-23,25-27H2,1-8H3,(H,44,50)(H,45,52)(H,46,51)(H,47,53)/t33-,34-,35-/m0/s1
InChIKeyFOFRPPFQRJIBEF-IMKBVMFZSA-N
MW774.96 g/mol
LogP5.66
Rot. Bonds18

About tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate (PubChem CID 172713539) has the molecular formula C43H58N4O9 and a molecular weight of 774.96 g/mol. Its IUPAC name is tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate
PubChem CID172713539
Molecular FormulaC43H58N4O9
Molecular Weight774.96 g/mol
Exact Mass774.42
IUPAC Nametert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate
SMILESCC(C)CCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C43H58N4O9/c1-28(2)22-23-44-38(50)33(20-21-36(48)55-42(3,4)5)45-40(52)35(26-37(49)56-43(6,7)8)46-39(51)34(47-41(53)54-27-29-14-10-9-11-15-29)25-30-18-19-31-16-12-13-17-32(31)24-30/h9-19,24,28,33-35H,20-23,25-27H2,1-8H3,(H,44,50)(H,45,52)(H,46,51)(H,47,53)/t33-,34-,35-/m0/s1
InChIKeyFOFRPPFQRJIBEF-IMKBVMFZSA-N
XLogP5.66
TPSA178.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.96
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 139381177
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 91159705
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
tert-butyl (4S)-4-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoate
CID 131710172
ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588123
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67612068
(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 146630078

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate (CID 172713539) is tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate is CC(C)CCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate?
The InChIKey is FOFRPPFQRJIBEF-IMKBVMFZSA-N. The full InChI is InChI=1S/C43H58N4O9/c1-28(2)22-23-44-38(50)33(20-21-36(48)55-42(3,4)5)45-40(52)35(26-37(49)56-43(6,7)8)46-39(51)34(47-41(53)54-27-29-14-10-9-11-15-29)25-30-18-19-31-16-12-13-17-32(31)24-30/h9-19,24,28,33-35H,20-23,25-27H2,1-8H3,(H,44,50)(H,45,52)(H,46,51)(H,47,53)/t33-,34-,35-/m0/s1.
What are the key properties of tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate?
tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate has a molecular weight of 774.96 g/mol, XLogP of 5.66, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 172713539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).