tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate

C30H57N7O9 — CID 139255376

IUPACtert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCN(CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C)CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H57N7O9/c1-19(34-25(41)44-28(4,5)6)22(38)31-13-16-37(17-14-32-23(39)20(2)35-26(42)45-29(7,8)9)18-15-33-24(40)21(3)36-27(43)46-30(10,11)12/h19-21H,13-18H2,1-12H3,(H,31,38)(H,32,39)(H,33,40)(H,34,41)(H,35,42)(H,36,43)/t19-,20-,21-/m0/s1
InChIKeyHHAVDTHHEHNXOY-ACRUOGEOSA-N
MW659.83 g/mol
LogP1.38
Rot. Bonds15

About tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 139255376) has the molecular formula C30H57N7O9 and a molecular weight of 659.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
PubChem CID139255376
Molecular FormulaC30H57N7O9
Molecular Weight659.83 g/mol
Exact Mass659.42
IUPAC Nametert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCN(CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C)CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H57N7O9/c1-19(34-25(41)44-28(4,5)6)22(38)31-13-16-37(17-14-32-23(39)20(2)35-26(42)45-29(7,8)9)18-15-33-24(40)21(3)36-27(43)46-30(10,11)12/h19-21H,13-18H2,1-12H3,(H,31,38)(H,32,39)(H,33,40)(H,34,41)(H,35,42)(H,36,43)/t19-,20-,21-/m0/s1
InChIKeyHHAVDTHHEHNXOY-ACRUOGEOSA-N
XLogP1.38
TPSA205.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate (CID 139255376) is tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCN(CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C)CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HHAVDTHHEHNXOY-ACRUOGEOSA-N. The full InChI is InChI=1S/C30H57N7O9/c1-19(34-25(41)44-28(4,5)6)22(38)31-13-16-37(17-14-32-23(39)20(2)35-26(42)45-29(7,8)9)18-15-33-24(40)21(3)36-27(43)46-30(10,11)12/h19-21H,13-18H2,1-12H3,(H,31,38)(H,32,39)(H,33,40)(H,34,41)(H,35,42)(H,36,43)/t19-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 659.83 g/mol, XLogP of 1.38, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139255376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).