tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H39N3O5 — CID 15601554

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC1CCCCC1
InChIInChI=1S/C26H39N3O5/c1-18(23(31)28-21(17-30)15-19-11-7-5-8-12-19)27-24(32)22(16-20-13-9-6-10-14-20)29-25(33)34-26(2,3)4/h6,9-10,13-14,17-19,21-22H,5,7-8,11-12,15-16H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t18-,21-,22-/m0/s1
InChIKeyHAUFZJHUBGODKD-NYVOZVTQSA-N
MW473.61 g/mol
LogP3.28
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 15601554) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID15601554
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC1CCCCC1
InChIInChI=1S/C26H39N3O5/c1-18(23(31)28-21(17-30)15-19-11-7-5-8-12-19)27-24(32)22(16-20-13-9-6-10-14-20)29-25(33)34-26(2,3)4/h6,9-10,13-14,17-19,21-22H,5,7-8,11-12,15-16H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t18-,21-,22-/m0/s1
InChIKeyHAUFZJHUBGODKD-NYVOZVTQSA-N
XLogP3.28
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 15601554) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is HAUFZJHUBGODKD-NYVOZVTQSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-18(23(31)28-21(17-30)15-19-11-7-5-8-12-19)27-24(32)22(16-20-13-9-6-10-14-20)29-25(33)34-26(2,3)4/h6,9-10,13-14,17-19,21-22H,5,7-8,11-12,15-16H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t18-,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 473.61 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 15601554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).