(2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

C18H31BrN4O2S — CID 70948823

IUPAC(2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccc(Br)s1)NC)C(C)C
InChIInChI=1S/C18H31BrN4O2S/c1-6-21-18(25)16(11(2)3)23-17(24)12(4)22-10-13(20-5)9-14-7-8-15(19)26-14/h7-8,11-13,16,20,22H,6,9-10H2,1-5H3,(H,21,25)(H,23,24)/t12-,13-,16-/m0/s1
InChIKeyRUULSTZVMIRMPB-XEZPLFJOSA-N
MW447.44 g/mol
LogP1.90
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (PubChem CID 70948823) has the molecular formula C18H31BrN4O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
PubChem CID70948823
Molecular FormulaC18H31BrN4O2S
Molecular Weight447.44 g/mol
Exact Mass446.14
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccc(Br)s1)NC)C(C)C
InChIInChI=1S/C18H31BrN4O2S/c1-6-21-18(25)16(11(2)3)23-17(24)12(4)22-10-13(20-5)9-14-7-8-15(19)26-14/h7-8,11-13,16,20,22H,6,9-10H2,1-5H3,(H,21,25)(H,23,24)/t12-,13-,16-/m0/s1
InChIKeyRUULSTZVMIRMPB-XEZPLFJOSA-N
XLogP1.90
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (CID 70948823) is (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccc(Br)s1)NC)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The InChIKey is RUULSTZVMIRMPB-XEZPLFJOSA-N. The full InChI is InChI=1S/C18H31BrN4O2S/c1-6-21-18(25)16(11(2)3)23-17(24)12(4)22-10-13(20-5)9-14-7-8-15(19)26-14/h7-8,11-13,16,20,22H,6,9-10H2,1-5H3,(H,21,25)(H,23,24)/t12-,13-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide has a molecular weight of 447.44 g/mol, XLogP of 1.90, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 70948823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).