(2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide

C50H61N9O3 — CID 118706263

IUPAC(2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C50H61N9O3/c51-40(17-37-27-54-47(56-37)49-19-30-10-31(20-49)12-32(11-30)21-49)44(60)58-42(16-36-26-52-41-9-5-4-8-39(36)41)46(62)59-43(45(61)53-25-29-6-2-1-3-7-29)18-38-28-55-48(57-38)50-22-33-13-34(23-50)15-35(14-33)24-50/h1-9,26-28,30-35,40,42-43,52H,10-25,51H2,(H,53,61)(H,54,56)(H,55,57)(H,58,60)(H,59,62)/t30?,31?,32?,33?,34?,35?,40-,42-,43-,49?,50?/m0/s1
InChIKeyHUNVTSNIKWIUTH-ZYCHVMNESA-N
MW836.10 g/mol
LogP6.19
Rot. Bonds15

About (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide

(2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 118706263) has the molecular formula C50H61N9O3 and a molecular weight of 836.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID118706263
Molecular FormulaC50H61N9O3
Molecular Weight836.10 g/mol
Exact Mass835.49
IUPAC Name(2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C50H61N9O3/c51-40(17-37-27-54-47(56-37)49-19-30-10-31(20-49)12-32(11-30)21-49)44(60)58-42(16-36-26-52-41-9-5-4-8-39(36)41)46(62)59-43(45(61)53-25-29-6-2-1-3-7-29)18-38-28-55-48(57-38)50-22-33-13-34(23-50)15-35(14-33)24-50/h1-9,26-28,30-35,40,42-43,52H,10-25,51H2,(H,53,61)(H,54,56)(H,55,57)(H,58,60)(H,59,62)/t30?,31?,32?,33?,34?,35?,40-,42-,43-,49?,50?/m0/s1
InChIKeyHUNVTSNIKWIUTH-ZYCHVMNESA-N
XLogP6.19
TPSA186.47 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.10
LogP ≤ 56.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (CID 118706263) is (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is HUNVTSNIKWIUTH-ZYCHVMNESA-N. The full InChI is InChI=1S/C50H61N9O3/c51-40(17-37-27-54-47(56-37)49-19-30-10-31(20-49)12-32(11-30)21-49)44(60)58-42(16-36-26-52-41-9-5-4-8-39(36)41)46(62)59-43(45(61)53-25-29-6-2-1-3-7-29)18-38-28-55-48(57-38)50-22-33-13-34(23-50)15-35(14-33)24-50/h1-9,26-28,30-35,40,42-43,52H,10-25,51H2,(H,53,61)(H,54,56)(H,55,57)(H,58,60)(H,59,62)/t30?,31?,32?,33?,34?,35?,40-,42-,43-,49?,50?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 836.10 g/mol, XLogP of 6.19, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-2-aminopropanoyl]amino]-N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 118706263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).