(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine

C44H63N5 — CID 46883224

IUPAC(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine
SMILESNC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C44H63N5/c45-30-40(24-34-11-4-1-5-12-34)48-32-43-17-10-20-49(43)33-42(26-36-15-8-3-9-16-36)47-31-41(25-35-13-6-2-7-14-35)46-19-18-44-27-37-21-38(28-44)23-39(22-37)29-44/h1-9,11-16,37-43,46-48H,10,17-33,45H2/t37?,38?,39?,40-,41-,42-,43-,44?/m0/s1
InChIKeyCPOJICQVFYAMTH-QPMPJUHGSA-N
MW662.02 g/mol
LogP6.62
Rot. Bonds19

About (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine

(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine (PubChem CID 46883224) has the molecular formula C44H63N5 and a molecular weight of 662.02 g/mol. Its IUPAC name is (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine
PubChem CID46883224
Molecular FormulaC44H63N5
Molecular Weight662.02 g/mol
Exact Mass661.51
IUPAC Name(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine
SMILESNC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C44H63N5/c45-30-40(24-34-11-4-1-5-12-34)48-32-43-17-10-20-49(43)33-42(26-36-15-8-3-9-16-36)47-31-41(25-35-13-6-2-7-14-35)46-19-18-44-27-37-21-38(28-44)23-39(22-37)29-44/h1-9,11-16,37-43,46-48H,10,17-33,45H2/t37?,38?,39?,40-,41-,42-,43-,44?/m0/s1
InChIKeyCPOJICQVFYAMTH-QPMPJUHGSA-N
XLogP6.62
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.02
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine?
The IUPAC name of (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine (CID 46883224) is (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine is NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine?
The InChIKey is CPOJICQVFYAMTH-QPMPJUHGSA-N. The full InChI is InChI=1S/C44H63N5/c45-30-40(24-34-11-4-1-5-12-34)48-32-43-17-10-20-49(43)33-42(26-36-15-8-3-9-16-36)47-31-41(25-35-13-6-2-7-14-35)46-19-18-44-27-37-21-38(28-44)23-39(22-37)29-44/h1-9,11-16,37-43,46-48H,10,17-33,45H2/t37?,38?,39?,40-,41-,42-,43-,44?/m0/s1.
What are the key properties of (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine?
(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine has a molecular weight of 662.02 g/mol, XLogP of 6.62, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 46883224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).