(2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide

C28H55N5O4 — CID 122201552

IUPAC(2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
SMILESCCCCCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
InChIInChI=1S/C28H55N5O4/c1-13-14-15-16-30-26(35)23(19(6)7)32(11)28(37)24(20(8)9)33(12)27(36)22(18(4)5)31-25(34)21(29-10)17(2)3/h17-24,29H,13-16H2,1-12H3,(H,30,35)(H,31,34)/t21-,22-,23-,24-/m0/s1
InChIKeyMBTFYUYTXSSZNQ-ZJZGAYNASA-N
MW525.78 g/mol
LogP2.64
Rot. Bonds16

About (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide

(2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide (PubChem CID 122201552) has the molecular formula C28H55N5O4 and a molecular weight of 525.78 g/mol. Its IUPAC name is (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
PubChem CID122201552
Molecular FormulaC28H55N5O4
Molecular Weight525.78 g/mol
Exact Mass525.43
IUPAC Name(2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
SMILESCCCCCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
InChIInChI=1S/C28H55N5O4/c1-13-14-15-16-30-26(35)23(19(6)7)32(11)28(37)24(20(8)9)33(12)27(36)22(18(4)5)31-25(34)21(29-10)17(2)3/h17-24,29H,13-16H2,1-12H3,(H,30,35)(H,31,34)/t21-,22-,23-,24-/m0/s1
InChIKeyMBTFYUYTXSSZNQ-ZJZGAYNASA-N
XLogP2.64
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.78
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
The IUPAC name of (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide (CID 122201552) is (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
The canonical SMILES for (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide is CCCCCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
The InChIKey is MBTFYUYTXSSZNQ-ZJZGAYNASA-N. The full InChI is InChI=1S/C28H55N5O4/c1-13-14-15-16-30-26(35)23(19(6)7)32(11)28(37)24(20(8)9)33(12)27(36)22(18(4)5)31-25(34)21(29-10)17(2)3/h17-24,29H,13-16H2,1-12H3,(H,30,35)(H,31,34)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
(2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide has a molecular weight of 525.78 g/mol, XLogP of 2.64, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide is sourced from PubChem (CID 122201552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).