tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate

C28H53N5O8 — CID 163895962

IUPACtert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)CN(CCCNC(=O)OC(C)(C)C)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C28H53N5O8/c1-26(2,3)39-23(36)30-16-11-10-15-29-21(34)20-33(19-13-18-32-25(38)41-28(7,8)9)22(35)14-12-17-31-24(37)40-27(4,5)6/h10-20H2,1-9H3,(H,29,34)(H,30,36)(H,31,37)(H,32,38)
InChIKeyQFPXSSGNCMPPPD-UHFFFAOYSA-N
MW587.76 g/mol
LogP3.46
Rot. Bonds15

About tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate

tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate (PubChem CID 163895962) has the molecular formula C28H53N5O8 and a molecular weight of 587.76 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate
PubChem CID163895962
Molecular FormulaC28H53N5O8
Molecular Weight587.76 g/mol
Exact Mass587.39
IUPAC Nametert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)CN(CCCNC(=O)OC(C)(C)C)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C28H53N5O8/c1-26(2,3)39-23(36)30-16-11-10-15-29-21(34)20-33(19-13-18-32-25(38)41-28(7,8)9)22(35)14-12-17-31-24(37)40-27(4,5)6/h10-20H2,1-9H3,(H,29,34)(H,30,36)(H,31,37)(H,32,38)
InChIKeyQFPXSSGNCMPPPD-UHFFFAOYSA-N
XLogP3.46
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.76
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(dipropylamino)-4-oxobutyl]carbamate
CID 24689070
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tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 102435232
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
N-[2-(dodecylamino)-2-oxoethyl]-N-(2-hydroxyethyl)dodecanamide
CID 59053098
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
tert-butyl N-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-oxo-2-[[6-oxo-6-(propylamino)hexyl]amino]ethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethyl]carbamate
CID 59809078
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
CID 141486592
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate (CID 163895962) is tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=O)CN(CCCNC(=O)OC(C)(C)C)C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate?
The InChIKey is QFPXSSGNCMPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N5O8/c1-26(2,3)39-23(36)30-16-11-10-15-29-21(34)20-33(19-13-18-32-25(38)41-28(7,8)9)22(35)14-12-17-31-24(37)40-27(4,5)6/h10-20H2,1-9H3,(H,29,34)(H,30,36)(H,31,37)(H,32,38).
What are the key properties of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate?
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate has a molecular weight of 587.76 g/mol, XLogP of 3.46, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate is sourced from PubChem (CID 163895962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).