tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane

C35H47N3O8 — CID 143895989

IUPACtert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane
SMILESC=CCOC(=O)CNC(=O)C(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1.CCC
InChIInChI=1S/C32H39N3O8.C3H8/c1-5-15-41-27(37)19-33-30(39)28(24-16-22-13-9-10-14-23(22)17-24)35-29(38)25(18-26(36)43-32(2,3)4)34-31(40)42-20-21-11-7-6-8-12-21;1-3-2/h5-14,24-25,28H,1,15-20H2,2-4H3,(H,33,39)(H,34,40)(H,35,38);3H2,1-2H3/t25-,28?;/m0./s1
InChIKeyWNBKFDSVZQAENP-JVICMVJUSA-N
MW637.77 g/mol
LogP4.17
Rot. Bonds13

About tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane

tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane (PubChem CID 143895989) has the molecular formula C35H47N3O8 and a molecular weight of 637.77 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane
PubChem CID143895989
Molecular FormulaC35H47N3O8
Molecular Weight637.77 g/mol
Exact Mass637.34
IUPAC Nametert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane
SMILESC=CCOC(=O)CNC(=O)C(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1.CCC
InChIInChI=1S/C32H39N3O8.C3H8/c1-5-15-41-27(37)19-33-30(39)28(24-16-22-13-9-10-14-23(22)17-24)35-29(38)25(18-26(36)43-32(2,3)4)34-31(40)42-20-21-11-7-6-8-12-21;1-3-2/h5-14,24-25,28H,1,15-20H2,2-4H3,(H,33,39)(H,34,40)(H,35,38);3H2,1-2H3/t25-,28?;/m0./s1
InChIKeyWNBKFDSVZQAENP-JVICMVJUSA-N
XLogP4.17
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.77
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane?
The IUPAC name of tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane (CID 143895989) is tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane.
What is the SMILES notation for tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane?
The canonical SMILES for tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane is C=CCOC(=O)CNC(=O)C(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1.CCC.
What is the InChIKey of tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane?
The InChIKey is WNBKFDSVZQAENP-JVICMVJUSA-N. The full InChI is InChI=1S/C32H39N3O8.C3H8/c1-5-15-41-27(37)19-33-30(39)28(24-16-22-13-9-10-14-23(22)17-24)35-29(38)25(18-26(36)43-32(2,3)4)34-31(40)42-20-21-11-7-6-8-12-21;1-3-2/h5-14,24-25,28H,1,15-20H2,2-4H3,(H,33,39)(H,34,40)(H,35,38);3H2,1-2H3/t25-,28?;/m0./s1.
What are the key properties of tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane?
tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane has a molecular weight of 637.77 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane is sourced from PubChem (CID 143895989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).