(E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 170930313) has the molecular formula C65H85N13O11 and a molecular weight of 1224.47 g/mol. Its IUPAC name is (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	170930313
Molecular Formula	C65H85N13O11
Molecular Weight	1224.47 g/mol
Exact Mass	1223.65
IUPAC Name	(E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CNC(C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCC(=O)N3Cc4ccccc4-c4n[nH]nc4-c4ccccc43)C(C)C)cc2)c1
InChI	InChI=1S/C65H85N13O11/c1-37(2)49(33-39(5)61(85)86)77(12)60(84)56(64(6,7)8)73-59(83)55(67-11)65(9,10)42-20-17-21-44(34-42)70-63(88)89-36-40-26-28-43(29-27-40)69-57(81)47(24-18-32-68-62(66)87)71-58(82)52(38(3)4)72-50(79)30-31-51(80)78-35-41-19-13-14-22-45(41)53-54(75-76-74-53)46-23-15-16-25-48(46)78/h13-17,19-23,25-29,33-34,37-38,47,49,52,55-56,67H,18,24,30-32,35-36H2,1-12H3,(H,69,81)(H,70,88)(H,71,82)(H,72,79)(H,73,83)(H,85,86)(H3,66,68,87)(H,74,75,76)/b39-33+
InChIKey	FDPGYVAUJWPUFE-YQOUJOJOSA-N
XLogP	7.14
TPSA	341.37 Å²
H-Bond Donors	10
H-Bond Acceptors	13
Rotatable Bonds	26
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.47
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 170930313) is (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CNC(C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCC(=O)N3Cc4ccccc4-c4n[nH]nc4-c4ccccc43)C(C)C)cc2)c1.

What is the InChIKey of (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is FDPGYVAUJWPUFE-YQOUJOJOSA-N. The full InChI is InChI=1S/C65H85N13O11/c1-37(2)49(33-39(5)61(85)86)77(12)60(84)56(64(6,7)8)73-59(83)55(67-11)65(9,10)42-20-17-21-44(34-42)70-63(88)89-36-40-26-28-43(29-27-40)69-57(81)47(24-18-32-68-62(66)87)71-58(82)52(38(3)4)72-50(79)30-31-51(80)78-35-41-19-13-14-22-45(41)53-54(75-76-74-53)46-23-15-16-25-48(46)78/h13-17,19-23,25-29,33-34,37-38,47,49,52,55-56,67H,18,24,30-32,35-36H2,1-12H3,(H,69,81)(H,70,88)(H,71,82)(H,72,79)(H,73,83)(H,85,86)(H3,66,68,87)(H,74,75,76)/b39-33+.

What are the key properties of (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

Where does this data come from?

All data for (E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 170930313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).