[[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate

C41H47N5O8S — CID 59955337

IUPAC[[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate
SMILESCC(C)C[C@H](NOS(=O)c1ccc2oc3ccccc3c2c1)C(=O)NCC(=O)CN(Cc1ccncc1)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H47N5O8S/c1-27(2)20-35(45-54-55(51)32-14-15-38-34(22-32)33-12-8-9-13-37(33)53-38)39(48)43-23-31(47)25-46(24-29-16-18-42-19-17-29)40(49)36(21-28(3)4)44-41(50)52-26-30-10-6-5-7-11-30/h5-19,22,27-28,35-36,45H,20-21,23-26H2,1-4H3,(H,43,48)(H,44,50)/t35-,36-,55?/m0/s1
InChIKeyCIUBHTOZJCPZIS-DHAQFHAWSA-N
MW769.92 g/mol
LogP5.99
Rot. Bonds19

About [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate

[[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate (PubChem CID 59955337) has the molecular formula C41H47N5O8S and a molecular weight of 769.92 g/mol. Its IUPAC name is [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate.

Molecular Properties

Compound Name[[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate
PubChem CID59955337
Molecular FormulaC41H47N5O8S
Molecular Weight769.92 g/mol
Exact Mass769.31
IUPAC Name[[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate
SMILESCC(C)C[C@H](NOS(=O)c1ccc2oc3ccccc3c2c1)C(=O)NCC(=O)CN(Cc1ccncc1)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H47N5O8S/c1-27(2)20-35(45-54-55(51)32-14-15-38-34(22-32)33-12-8-9-13-37(33)53-38)39(48)43-23-31(47)25-46(24-29-16-18-42-19-17-29)40(49)36(21-28(3)4)44-41(50)52-26-30-10-6-5-7-11-30/h5-19,22,27-28,35-36,45H,20-21,23-26H2,1-4H3,(H,43,48)(H,44,50)/t35-,36-,55?/m0/s1
InChIKeyCIUBHTOZJCPZIS-DHAQFHAWSA-N
XLogP5.99
TPSA169.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.92
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate with MolForge

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Related Compounds

benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 20586063
benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate
CID 70008201
benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10479751
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54472548
(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid
CID 10858403
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
pyridin-4-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 70009903
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate
CID 54468361
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate
CID 20585994
benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 102323425

Frequently Asked Questions

What is the IUPAC name of [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate?
The IUPAC name of [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate (CID 59955337) is [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate.
What is the SMILES notation for [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate?
The canonical SMILES for [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate is CC(C)C[C@H](NOS(=O)c1ccc2oc3ccccc3c2c1)C(=O)NCC(=O)CN(Cc1ccncc1)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate?
The InChIKey is CIUBHTOZJCPZIS-DHAQFHAWSA-N. The full InChI is InChI=1S/C41H47N5O8S/c1-27(2)20-35(45-54-55(51)32-14-15-38-34(22-32)33-12-8-9-13-37(33)53-38)39(48)43-23-31(47)25-46(24-29-16-18-42-19-17-29)40(49)36(21-28(3)4)44-41(50)52-26-30-10-6-5-7-11-30/h5-19,22,27-28,35-36,45H,20-21,23-26H2,1-4H3,(H,43,48)(H,44,50)/t35-,36-,55?/m0/s1.
What are the key properties of [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate?
[[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate has a molecular weight of 769.92 g/mol, XLogP of 5.99, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-(pyridin-4-ylmethyl)amino]-2-oxopropyl]amino]-1-oxopentan-2-yl]amino] dibenzofuran-2-sulfinate is sourced from PubChem (CID 59955337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).