(2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C43H41N3O8S — CID 69261924

IUPAC(2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CN(C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C43H41N3O8S/c47-38(27-26-36(41(51)52)45-42(53)54-29-31-16-6-1-7-17-31)44-37(40(50)46(28-39(48)49)35-24-14-5-15-25-35)30-55-43(32-18-8-2-9-19-32,33-20-10-3-11-21-33)34-22-12-4-13-23-34/h1-25,36-37H,26-30H2,(H,44,47)(H,45,53)(H,48,49)(H,51,52)/t36-,37-/m0/s1
InChIKeyFSFSVCSVHGKQSO-BCRBLDSWSA-N
MW759.88 g/mol
LogP6.47
Rot. Bonds18

About (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 69261924) has the molecular formula C43H41N3O8S and a molecular weight of 759.88 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID69261924
Molecular FormulaC43H41N3O8S
Molecular Weight759.88 g/mol
Exact Mass759.26
IUPAC Name(2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CN(C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C43H41N3O8S/c47-38(27-26-36(41(51)52)45-42(53)54-29-31-16-6-1-7-17-31)44-37(40(50)46(28-39(48)49)35-24-14-5-15-25-35)30-55-43(32-18-8-2-9-19-32,33-20-10-3-11-21-33)34-22-12-4-13-23-34/h1-25,36-37H,26-30H2,(H,44,47)(H,45,53)(H,48,49)(H,51,52)/t36-,37-/m0/s1
InChIKeyFSFSVCSVHGKQSO-BCRBLDSWSA-N
XLogP6.47
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.88
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66557882
benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 159828634
2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 99654103
4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid
CID 69261523
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 90775589
2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid
CID 134310238
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
benzyl (2S)-5-(2,2-diphenylhydrazinyl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 126007491
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 69261924) is (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CN(C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is FSFSVCSVHGKQSO-BCRBLDSWSA-N. The full InChI is InChI=1S/C43H41N3O8S/c47-38(27-26-36(41(51)52)45-42(53)54-29-31-16-6-1-7-17-31)44-37(40(50)46(28-39(48)49)35-24-14-5-15-25-35)30-55-43(32-18-8-2-9-19-32,33-20-10-3-11-21-33)34-22-12-4-13-23-34/h1-25,36-37H,26-30H2,(H,44,47)(H,45,53)(H,48,49)(H,51,52)/t36-,37-/m0/s1.
What are the key properties of (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 759.88 g/mol, XLogP of 6.47, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 69261924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).