(2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide

C59H91N11O12 — CID 172635080

IUPAC(2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide
SMILESC=CCCCn1nc(C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)CC[C@H](N)C(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)c2nn(CCCC=C)c3ccccc23)C(C)(C)C)C(C)(C)C)c2ccccc21
InChIInChI=1S/C59H91N11O12/c1-9-11-17-29-69-46-21-15-13-19-43(46)49(67-69)54(73)65-51(58(3,4)5)56(75)63-27-33-79-37-41-81-39-35-77-31-25-61-48(71)24-23-45(60)53(72)62-26-32-78-36-40-82-42-38-80-34-28-64-57(76)52(59(6,7)8)66-55(74)50-44-20-14-16-22-47(44)70(68-50)30-18-12-10-2/h9-10,13-16,19-22,45,51-52H,1-2,11-12,17-18,23-42,60H2,3-8H3,(H,61,71)(H,62,72)(H,63,75)(H,64,76)(H,65,73)(H,66,74)/t45-,51+,52+/m0/s1
InChIKeyVOGHMJSVFFBQIA-QEPRXKSPSA-N
MW1146.44 g/mol
LogP3.98
Rot. Bonds42

About (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide

(2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 172635080) has the molecular formula C59H91N11O12 and a molecular weight of 1146.44 g/mol. Its IUPAC name is (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide
PubChem CID172635080
Molecular FormulaC59H91N11O12
Molecular Weight1146.44 g/mol
Exact Mass1145.68
IUPAC Name(2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide
SMILESC=CCCCn1nc(C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)CC[C@H](N)C(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)c2nn(CCCC=C)c3ccccc23)C(C)(C)C)C(C)(C)C)c2ccccc21
InChIInChI=1S/C59H91N11O12/c1-9-11-17-29-69-46-21-15-13-19-43(46)49(67-69)54(73)65-51(58(3,4)5)56(75)63-27-33-79-37-41-81-39-35-77-31-25-61-48(71)24-23-45(60)53(72)62-26-32-78-36-40-82-42-38-80-34-28-64-57(76)52(59(6,7)8)66-55(74)50-44-20-14-16-22-47(44)70(68-50)30-18-12-10-2/h9-10,13-16,19-22,45,51-52H,1-2,11-12,17-18,23-42,60H2,3-8H3,(H,61,71)(H,62,72)(H,63,75)(H,64,76)(H,65,73)(H,66,74)/t45-,51+,52+/m0/s1
InChIKeyVOGHMJSVFFBQIA-QEPRXKSPSA-N
XLogP3.98
TPSA291.64 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.44
LogP ≤ 53.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide?
The IUPAC name of (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide (CID 172635080) is (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide is C=CCCCn1nc(C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)CC[C@H](N)C(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)c2nn(CCCC=C)c3ccccc23)C(C)(C)C)C(C)(C)C)c2ccccc21.
What is the InChIKey of (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide?
The InChIKey is VOGHMJSVFFBQIA-QEPRXKSPSA-N. The full InChI is InChI=1S/C59H91N11O12/c1-9-11-17-29-69-46-21-15-13-19-43(46)49(67-69)54(73)65-51(58(3,4)5)56(75)63-27-33-79-37-41-81-39-35-77-31-25-61-48(71)24-23-45(60)53(72)62-26-32-78-36-40-82-42-38-80-34-28-64-57(76)52(59(6,7)8)66-55(74)50-44-20-14-16-22-47(44)70(68-50)30-18-12-10-2/h9-10,13-16,19-22,45,51-52H,1-2,11-12,17-18,23-42,60H2,3-8H3,(H,61,71)(H,62,72)(H,63,75)(H,64,76)(H,65,73)(H,66,74)/t45-,51+,52+/m0/s1.
What are the key properties of (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide?
(2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 1146.44 g/mol, XLogP of 3.98, 42 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 172635080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).