(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]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,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 159193211) has the molecular formula C67H86N8O10 and a molecular weight of 1163.47 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	159193211
Molecular Formula	C67H86N8O10
Molecular Weight	1163.47 g/mol
Exact Mass	1162.65
IUPAC Name	(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCC(=O)N3Cc4ccccc4-c4n[nH]nc4-c4ccccc43)C(C)C)cc2)c1
InChI	InChI=1S/C67H86N8O10/c1-40(2)52(37-49(76)24-15-19-28-56(78)75-38-47-22-14-16-25-50(47)58-59(72-73-71-58)51-26-17-18-27-53(51)75)62(80)69-43(6)55(77)35-44-29-31-45(32-30-44)39-85-57(79)36-46-21-20-23-48(34-46)67(10,11)60(68-12)63(81)70-61(66(7,8)9)64(82)74(13)54(41(3)4)33-42(5)65(83)84/h14,16-18,20-23,25-27,29-34,40-41,43,52,54,60-61,68H,15,19,24,28,35-39H2,1-13H3,(H,69,80)(H,70,81)(H,83,84)(H,71,72,73)/b42-33+/t43-,52-,54+,60+,61+/m0/s1
InChIKey	RLSVHKIQAZJJIX-DPAUCYNPSA-N
XLogP	9.29
TPSA	250.16 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	27
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.47
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]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,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 159193211) is (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCC(=O)N3Cc4ccccc4-c4n[nH]nc4-c4ccccc43)C(C)C)cc2)c1.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is RLSVHKIQAZJJIX-DPAUCYNPSA-N. The full InChI is InChI=1S/C67H86N8O10/c1-40(2)52(37-49(76)24-15-19-28-56(78)75-38-47-22-14-16-25-50(47)58-59(72-73-71-58)51-26-17-18-27-53(51)75)62(80)69-43(6)55(77)35-44-29-31-45(32-30-44)39-85-57(79)36-46-21-20-23-48(34-46)67(10,11)60(68-12)63(81)70-61(66(7,8)9)64(82)74(13)54(41(3)4)33-42(5)65(83)84/h14,16-18,20-23,25-27,29-34,40-41,43,52,54,60-61,68H,15,19,24,28,35-39H2,1-13H3,(H,69,80)(H,70,81)(H,83,84)(H,71,72,73)/b42-33+/t43-,52-,54+,60+,61+/m0/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]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,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(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)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 159193211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).