(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide

C29H35F3N8O5 — CID 59367097

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H35F3N8O5/c30-29(31,32)19-5-3-17(4-6-19)26(43)25(28(45)38-20-7-8-22-18(14-20)2-1-11-36-22)39-23(41)16-37-27(44)21(35)15-24(42)40(12-9-33)13-10-34/h1-8,11,14,21,25-26,43H,9-10,12-13,15-16,33-35H2,(H,37,44)(H,38,45)(H,39,41)/t21-,25-,26+/m0/s1
InChIKeyWOOGGMDRMSIIAP-OUIFVKKZSA-N
MW632.64 g/mol
LogP-0.01
Rot. Bonds14

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide (PubChem CID 59367097) has the molecular formula C29H35F3N8O5 and a molecular weight of 632.64 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide
PubChem CID59367097
Molecular FormulaC29H35F3N8O5
Molecular Weight632.64 g/mol
Exact Mass632.27
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H35F3N8O5/c30-29(31,32)19-5-3-17(4-6-19)26(43)25(28(45)38-20-7-8-22-18(14-20)2-1-11-36-22)39-23(41)16-37-27(44)21(35)15-24(42)40(12-9-33)13-10-34/h1-8,11,14,21,25-26,43H,9-10,12-13,15-16,33-35H2,(H,37,44)(H,38,45)(H,39,41)/t21-,25-,26+/m0/s1
InChIKeyWOOGGMDRMSIIAP-OUIFVKKZSA-N
XLogP-0.01
TPSA218.79 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 5-0.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide with MolForge

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Related Compounds

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CID 25130381
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CID 25130383
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CID 25130717
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CID 46223003
CID 46223003
CID 58007579
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CID 59201184
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CID 59366634
CID 59366634

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide (CID 59367097) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide?
The InChIKey is WOOGGMDRMSIIAP-OUIFVKKZSA-N. The full InChI is InChI=1S/C29H35F3N8O5/c30-29(31,32)19-5-3-17(4-6-19)26(43)25(28(45)38-20-7-8-22-18(14-20)2-1-11-36-22)39-23(41)16-37-27(44)21(35)15-24(42)40(12-9-33)13-10-34/h1-8,11,14,21,25-26,43H,9-10,12-13,15-16,33-35H2,(H,37,44)(H,38,45)(H,39,41)/t21-,25-,26+/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide has a molecular weight of 632.64 g/mol, XLogP of -0.01, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide is sourced from PubChem (CID 59367097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).