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

C43H61N5 — CID 46883228

IUPAC(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-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)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H61N5/c44-28-39(22-33-11-4-1-5-12-33)46-30-42-17-10-18-48(42)31-41(24-35-15-8-3-9-16-35)45-29-40(23-34-13-6-2-7-14-34)47-32-43-25-36-19-37(26-43)21-38(20-36)27-43/h1-9,11-16,36-42,45-47H,10,17-32,44H2/t36?,37?,38?,39-,40-,41-,42-,43?/m0/s1
InChIKeyZDLSTYMSTYRDRP-XJWBRJSDSA-N
MW648.00 g/mol
LogP6.23
Rot. Bonds18

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

(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine (PubChem CID 46883228) has the molecular formula C43H61N5 and a molecular weight of 648.00 g/mol. Its IUPAC name is (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine
PubChem CID46883228
Molecular FormulaC43H61N5
Molecular Weight648.00 g/mol
Exact Mass647.49
IUPAC Name(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-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)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H61N5/c44-28-39(22-33-11-4-1-5-12-33)46-30-42-17-10-18-48(42)31-41(24-35-15-8-3-9-16-35)45-29-40(23-34-13-6-2-7-14-34)47-32-43-25-36-19-37(26-43)21-38(20-36)27-43/h1-9,11-16,36-42,45-47H,10,17-32,44H2/t36?,37?,38?,39-,40-,41-,42-,43?/m0/s1
InChIKeyZDLSTYMSTYRDRP-XJWBRJSDSA-N
XLogP6.23
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.00
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine 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 (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine (CID 46883228) is (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-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)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine?
The InChIKey is ZDLSTYMSTYRDRP-XJWBRJSDSA-N. The full InChI is InChI=1S/C43H61N5/c44-28-39(22-33-11-4-1-5-12-33)46-30-42-17-10-18-48(42)31-41(24-35-15-8-3-9-16-35)45-29-40(23-34-13-6-2-7-14-34)47-32-43-25-36-19-37(26-43)21-38(20-36)27-43/h1-9,11-16,36-42,45-47H,10,17-32,44H2/t36?,37?,38?,39-,40-,41-,42-,43?/m0/s1.
What are the key properties of (2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine?
(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(1-adamantylmethylamino)-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine has a molecular weight of 648.00 g/mol, XLogP of 6.23, 18 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-(1-adamantylmethylamino)-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 46883228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).