(3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide

C27H49N7O7 — CID 101104049

IUPAC(3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide
SMILESCNC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(C)=O
InChIInChI=1S/C27H49N7O7/c1-15(29-21(7)35)10-23(37)31-17(3)12-25(39)33-19(5)14-27(41)34-20(6)13-26(40)32-18(4)11-24(38)30-16(2)9-22(36)28-8/h15-20H,9-14H2,1-8H3,(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,32,40)(H,33,39)(H,34,41)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyHIUVQSFXIPWWFL-RABCQHRBSA-N
MW583.73 g/mol
LogP-0.88
Rot. Bonds18

About (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide

(3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide (PubChem CID 101104049) has the molecular formula C27H49N7O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide
PubChem CID101104049
Molecular FormulaC27H49N7O7
Molecular Weight583.73 g/mol
Exact Mass583.37
IUPAC Name(3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide
SMILESCNC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(C)=O
InChIInChI=1S/C27H49N7O7/c1-15(29-21(7)35)10-23(37)31-17(3)12-25(39)33-19(5)14-27(41)34-20(6)13-26(40)32-18(4)11-24(38)30-16(2)9-22(36)28-8/h15-20H,9-14H2,1-8H3,(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,32,40)(H,33,39)(H,34,41)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyHIUVQSFXIPWWFL-RABCQHRBSA-N
XLogP-0.88
TPSA203.70 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 5-0.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide with MolForge

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Related Compounds

(3R)-3-acetamido-N-methylbutanamide
CID 87931486
(3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-acetamidobutanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanamide
CID 100933689
N-[(2R)-1-(methylamino)propan-2-yl]acetamide
CID 88935703
(5S)-5-acetamido-N-methyl-4-oxohexanamide
CID 118531983
N-(4-hydroxybutan-2-yl)acetamide
CID 20609978
N-(4-bromobutan-2-yl)acetamide
CID 83179388
(3R)-3-amino-N-methylbutanamide;hydrochloride
CID 87931451
3-(3-aminobutanoylamino)butanoic acid
CID 61160048
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
(5S)-5-acetamido-N-methyl-4-methylidenehexanamide;propane
CID 144964928
N-methyl-3-(4-methylhexan-2-ylamino)butanamide
CID 115892025
ethane;3-hydroxy-N,5-dimethylhexanamide;vanadium
CID 177155626

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide?
The IUPAC name of (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide (CID 101104049) is (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide is CNC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(C)=O.
What is the InChIKey of (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide?
The InChIKey is HIUVQSFXIPWWFL-RABCQHRBSA-N. The full InChI is InChI=1S/C27H49N7O7/c1-15(29-21(7)35)10-23(37)31-17(3)12-25(39)33-19(5)14-27(41)34-20(6)13-26(40)32-18(4)11-24(38)30-16(2)9-22(36)28-8/h15-20H,9-14H2,1-8H3,(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,32,40)(H,33,39)(H,34,41)/t15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide?
(3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide has a molecular weight of 583.73 g/mol, XLogP of -0.88, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-[[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]amino]-4-oxobutan-2-yl]butanamide is sourced from PubChem (CID 101104049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).