tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate

C30H42N4O5 — CID 177368487

IUPACtert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
SMILESCC(=O)N[C@@H](C(=O)N[C@@H]1CCc2cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C3CC3)C3CC3)ccc21)C1CC1
InChIInChI=1S/C30H42N4O5/c1-16(35)31-25(19-9-10-19)27(36)33-23-14-11-20-15-21(12-13-22(20)23)32-28(37)26(34-29(38)39-30(2,3)4)24(17-5-6-17)18-7-8-18/h12-13,15,17-19,23-26H,5-11,14H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,38)/t23-,25-,26+/m1/s1
InChIKeyLDENBZPMONZQAE-ARMFNRFLSA-N
MW538.69 g/mol
LogP3.97
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (PubChem CID 177368487) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
PubChem CID177368487
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Nametert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
SMILESCC(=O)N[C@@H](C(=O)N[C@@H]1CCc2cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C3CC3)C3CC3)ccc21)C1CC1
InChIInChI=1S/C30H42N4O5/c1-16(35)31-25(19-9-10-19)27(36)33-23-14-11-20-15-21(12-13-22(20)23)32-28(37)26(34-29(38)39-30(2,3)4)24(17-5-6-17)18-7-8-18/h12-13,15,17-19,23-26H,5-11,14H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,38)/t23-,25-,26+/m1/s1
InChIKeyLDENBZPMONZQAE-ARMFNRFLSA-N
XLogP3.97
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (CID 177368487) is tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate is CC(=O)N[C@@H](C(=O)N[C@@H]1CCc2cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C3CC3)C3CC3)ccc21)C1CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
The InChIKey is LDENBZPMONZQAE-ARMFNRFLSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-16(35)31-25(19-9-10-19)27(36)33-23-14-11-20-15-21(12-13-22(20)23)32-28(37)26(34-29(38)39-30(2,3)4)24(17-5-6-17)18-7-8-18/h12-13,15,17-19,23-26H,5-11,14H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,38)/t23-,25-,26+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate has a molecular weight of 538.69 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 177368487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).