(3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate

C53H78N8O6S2 — CID 143630277

IUPAC(3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate
SMILESC=C.C=C(CCCCNC)N/C(=C\N)c1ccc(-c2ccc(/C(=C/N)NC(=C)CCCCNC(=O)C[C@@H](Cc3cccs3)NC=O)cc2)cc1.CN[C@@H](CC=O)Cc1cccs1.COC.COC=O
InChIInChI=1S/C38H51N7O2S.C9H13NOS.C2H4O2.C2H6O.C2H4/c1-28(9-4-6-20-41-3)44-36(25-39)32-16-12-30(13-17-32)31-14-18-33(19-15-31)37(26-40)45-29(2)10-5-7-21-42-38(47)24-34(43-27-46)23-35-11-8-22-48-35;1-10-8(4-5-11)7-9-3-2-6-12-9;1-4-2-3;1-3-2;1-2/h8,11-19,22,25-27,34,41,44-45H,1-2,4-7,9-10,20-21,23-24,39-40H2,3H3,(H,42,47)(H,43,46);2-3,5-6,8,10H,4,7H2,1H3;2H,1H3;1-2H3;1-2H2/b36-25-,37-26-;;;;/t34-;8-;;;/m10.../s1
InChIKeyUVOSVZPKABRSPN-VVKSZIDCSA-N
MW987.39 g/mol
LogP7.88
Rot. Bonds29

About (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate

(3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate (PubChem CID 143630277) has the molecular formula C53H78N8O6S2 and a molecular weight of 987.39 g/mol. Its IUPAC name is (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate.

Molecular Properties

Compound Name(3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate
PubChem CID143630277
Molecular FormulaC53H78N8O6S2
Molecular Weight987.39 g/mol
Exact Mass986.55
IUPAC Name(3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate
SMILESC=C.C=C(CCCCNC)N/C(=C\N)c1ccc(-c2ccc(/C(=C/N)NC(=C)CCCCNC(=O)C[C@@H](Cc3cccs3)NC=O)cc2)cc1.CN[C@@H](CC=O)Cc1cccs1.COC.COC=O
InChIInChI=1S/C38H51N7O2S.C9H13NOS.C2H4O2.C2H6O.C2H4/c1-28(9-4-6-20-41-3)44-36(25-39)32-16-12-30(13-17-32)31-14-18-33(19-15-31)37(26-40)45-29(2)10-5-7-21-42-38(47)24-34(43-27-46)23-35-11-8-22-48-35;1-10-8(4-5-11)7-9-3-2-6-12-9;1-4-2-3;1-3-2;1-2/h8,11-19,22,25-27,34,41,44-45H,1-2,4-7,9-10,20-21,23-24,39-40H2,3H3,(H,42,47)(H,43,46);2-3,5-6,8,10H,4,7H2,1H3;2H,1H3;1-2H3;1-2H2/b36-25-,37-26-;;;;/t34-;8-;;;/m10.../s1
InChIKeyUVOSVZPKABRSPN-VVKSZIDCSA-N
XLogP7.88
TPSA210.96 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500987.39
LogP ≤ 57.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate with MolForge

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Related Compounds

N-[2-(methylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119500853
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
N-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 110416393
methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111673690
5-(1-thiophen-2-ylpropan-2-ylamino)pentanoic acid
CID 103251821
N-hexyl-4-thiophen-2-ylbutanamide
CID 134055852
4-amino-3-methoxy-N-(2-thiophen-2-ylethyl)butanamide;hydrochloride
CID 120587130
N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119432694
N-butyl-2-(1-thiophen-2-ylpropan-2-ylamino)acetamide
CID 60765676
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
4-(methylamino)-N-(1-thiophen-2-ylethyl)butanamide
CID 60842051
5-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 62031946

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate?
The IUPAC name of (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate (CID 143630277) is (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate.
What is the SMILES notation for (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate?
The canonical SMILES for (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate is C=C.C=C(CCCCNC)N/C(=C\N)c1ccc(-c2ccc(/C(=C/N)NC(=C)CCCCNC(=O)C[C@@H](Cc3cccs3)NC=O)cc2)cc1.CN[C@@H](CC=O)Cc1cccs1.COC.COC=O.
What is the InChIKey of (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate?
The InChIKey is UVOSVZPKABRSPN-VVKSZIDCSA-N. The full InChI is InChI=1S/C38H51N7O2S.C9H13NOS.C2H4O2.C2H6O.C2H4/c1-28(9-4-6-20-41-3)44-36(25-39)32-16-12-30(13-17-32)31-14-18-33(19-15-31)37(26-40)45-29(2)10-5-7-21-42-38(47)24-34(43-27-46)23-35-11-8-22-48-35;1-10-8(4-5-11)7-9-3-2-6-12-9;1-4-2-3;1-3-2;1-2/h8,11-19,22,25-27,34,41,44-45H,1-2,4-7,9-10,20-21,23-24,39-40H2,3H3,(H,42,47)(H,43,46);2-3,5-6,8,10H,4,7H2,1H3;2H,1H3;1-2H3;1-2H2/b36-25-,37-26-;;;;/t34-;8-;;;/m10.../s1.
What are the key properties of (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate?
(3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate has a molecular weight of 987.39 g/mol, XLogP of 7.88, 29 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate is sourced from PubChem (CID 143630277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).