(2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid

C27H37F3N6O7S — CID 175704904

IUPAC(2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CN)cc1)C(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N6O5S.C2HF3O2/c1-4-16(2)22(24(35)27-12-13-31-20(32)9-10-21(31)33)30-23(34)19(11-14-37-3)29-25(36)28-18-7-5-17(15-26)6-8-18;3-2(4,5)1(6)7/h5-10,16,19,22H,4,11-15,26H2,1-3H3,(H,27,35)(H,30,34)(H2,28,29,36);(H,6,7)/t16-,19-,22-;/m0./s1
InChIKeyBHBWWBRRDNAOTQ-KKWWWIARSA-N
MW646.69 g/mol
LogP1.59
Rot. Bonds14

About (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid

(2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 175704904) has the molecular formula C27H37F3N6O7S and a molecular weight of 646.69 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID175704904
Molecular FormulaC27H37F3N6O7S
Molecular Weight646.69 g/mol
Exact Mass646.24
IUPAC Name(2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CN)cc1)C(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N6O5S.C2HF3O2/c1-4-16(2)22(24(35)27-12-13-31-20(32)9-10-21(31)33)30-23(34)19(11-14-37-3)29-25(36)28-18-7-5-17(15-26)6-8-18;3-2(4,5)1(6)7/h5-10,16,19,22H,4,11-15,26H2,1-3H3,(H,27,35)(H,30,34)(H2,28,29,36);(H,6,7)/t16-,19-,22-;/m0./s1
InChIKeyBHBWWBRRDNAOTQ-KKWWWIARSA-N
XLogP1.59
TPSA200.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid (CID 175704904) is (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CN)cc1)C(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BHBWWBRRDNAOTQ-KKWWWIARSA-N. The full InChI is InChI=1S/C25H36N6O5S.C2HF3O2/c1-4-16(2)22(24(35)27-12-13-31-20(32)9-10-21(31)33)30-23(34)19(11-14-37-3)29-25(36)28-18-7-5-17(15-26)6-8-18;3-2(4,5)1(6)7/h5-10,16,19,22H,4,11-15,26H2,1-3H3,(H,27,35)(H,30,34)(H2,28,29,36);(H,6,7)/t16-,19-,22-;/m0./s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid?
(2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 646.69 g/mol, XLogP of 1.59, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175704904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).