(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;propane

C70H94N8O10 — CID 160956222

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;propane

(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;propane (PubChem CID 160956222) has the molecular formula C70H94N8O10 and a molecular weight of 1207.57 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;propane.

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;propane
• PubChem CID: 160956222
• Molecular Formula: C70H94N8O10
• Molecular Weight: 1207.57 g/mol
• Exact Mass: 1206.71
• 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;propane
• SMILES: CCC.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.C3H8/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;1-3-2/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);3H2,1-2H3/b42-33+;/t43-,52-,54+,60+,61+;/m0./s1
• InChIKey: SWKPKCLCRWOZIF-OXQFFLNLSA-N
• XLogP: 10.71
• TPSA: 250.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.57
LogP ≤ 5	10.71
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'}

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;propane?

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;propane (CID 160956222) 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;propane.

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;propane?

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;propane is CCC.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;propane?

The InChIKey is SWKPKCLCRWOZIF-OXQFFLNLSA-N. The full InChI is InChI=1S/C67H86N8O10.C3H8/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;1-3-2/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);3H2,1-2H3/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;propane?

(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;propane has a molecular weight of 1207.57 g/mol, XLogP of 10.71, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

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;propane is sourced from PubChem (CID 160956222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).