(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide

C27H45N5O4 — CID 66645756

IUPAC(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
InChIInChI=1S/C27H45N5O4/c1-17(2)19(24(35)30-15-26(4,5)25(29)36)12-22(33)20(28)13-31-14-23(34)32(16-27(31,6)7)21-11-9-8-10-18(21)3/h8-11,17,19-20,22,33H,12-16,28H2,1-7H3,(H2,29,36)(H,30,35)/t19?,20-,22-/m0/s1
InChIKeyDBHKUQSWOGJDBY-BXBRYHBFSA-N
MW503.69 g/mol
LogP1.40
Rot. Bonds11

About (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide

(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 66645756) has the molecular formula C27H45N5O4 and a molecular weight of 503.69 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide
PubChem CID66645756
Molecular FormulaC27H45N5O4
Molecular Weight503.69 g/mol
Exact Mass503.35
IUPAC Name(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
InChIInChI=1S/C27H45N5O4/c1-17(2)19(24(35)30-15-26(4,5)25(29)36)12-22(33)20(28)13-31-14-23(34)32(16-27(31,6)7)21-11-9-8-10-18(21)3/h8-11,17,19-20,22,33H,12-16,28H2,1-7H3,(H2,29,36)(H,30,35)/t19?,20-,22-/m0/s1
InChIKeyDBHKUQSWOGJDBY-BXBRYHBFSA-N
XLogP1.40
TPSA141.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide (CID 66645756) is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide is Cc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.
What is the InChIKey of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide?
The InChIKey is DBHKUQSWOGJDBY-BXBRYHBFSA-N. The full InChI is InChI=1S/C27H45N5O4/c1-17(2)19(24(35)30-15-26(4,5)25(29)36)12-22(33)20(28)13-31-14-23(34)32(16-27(31,6)7)21-11-9-8-10-18(21)3/h8-11,17,19-20,22,33H,12-16,28H2,1-7H3,(H2,29,36)(H,30,35)/t19?,20-,22-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 503.69 g/mol, XLogP of 1.40, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 66645756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).