tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate

C31H49N7O2 — CID 177189125

IUPACtert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate
SMILESCN(C)c1ccnc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2cc(NCCCCNC(=O)OC(C)(C)C)ccn2)c1
InChIInChI=1S/C31H49N7O2/c1-31(2,3)40-30(39)35-15-7-6-14-32-24-12-16-33-25(20-24)22-37-18-8-10-28(37)29-11-9-19-38(29)23-26-21-27(36(4)5)13-17-34-26/h12-13,16-17,20-21,28-29H,6-11,14-15,18-19,22-23H2,1-5H3,(H,32,33)(H,35,39)/t28-,29-/m0/s1
InChIKeyHNKSDIAZLKVASN-VMPREFPWSA-N
MW551.78 g/mol
LogP4.89
Rot. Bonds12

About tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate

tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate (PubChem CID 177189125) has the molecular formula C31H49N7O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate
PubChem CID177189125
Molecular FormulaC31H49N7O2
Molecular Weight551.78 g/mol
Exact Mass551.39
IUPAC Nametert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate
SMILESCN(C)c1ccnc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2cc(NCCCCNC(=O)OC(C)(C)C)ccn2)c1
InChIInChI=1S/C31H49N7O2/c1-31(2,3)40-30(39)35-15-7-6-14-32-24-12-16-33-25(20-24)22-37-18-8-10-28(37)29-11-9-19-38(29)23-26-21-27(36(4)5)13-17-34-26/h12-13,16-17,20-21,28-29H,6-11,14-15,18-19,22-23H2,1-5H3,(H,32,33)(H,35,39)/t28-,29-/m0/s1
InChIKeyHNKSDIAZLKVASN-VMPREFPWSA-N
XLogP4.89
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate (CID 177189125) is tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate is CN(C)c1ccnc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2cc(NCCCCNC(=O)OC(C)(C)C)ccn2)c1.
What is the InChIKey of tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate?
The InChIKey is HNKSDIAZLKVASN-VMPREFPWSA-N. The full InChI is InChI=1S/C31H49N7O2/c1-31(2,3)40-30(39)35-15-7-6-14-32-24-12-16-33-25(20-24)22-37-18-8-10-28(37)29-11-9-19-38(29)23-26-21-27(36(4)5)13-17-34-26/h12-13,16-17,20-21,28-29H,6-11,14-15,18-19,22-23H2,1-5H3,(H,32,33)(H,35,39)/t28-,29-/m0/s1.
What are the key properties of tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate?
tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate has a molecular weight of 551.78 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[[(2S)-2-[(2S)-1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]amino]butyl]carbamate is sourced from PubChem (CID 177189125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).