[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate

C76H85N17O23 — CID 118548736

About [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate

[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate (PubChem CID 118548736) has the molecular formula C76H85N17O23 and a molecular weight of 1604.61 g/mol. Its IUPAC name is [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate
• PubChem CID: 118548736
• Molecular Formula: C76H85N17O23
• Molecular Weight: 1604.61 g/mol
• Exact Mass: 1603.60
• IUPAC Name: [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate
• SMILES: CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)Nc3ccc(COC(=O)N4C5[C@@H]4CN4C6=C(C(=O)C(N)=C(C)C6=O)[C@@H](COC(N)=O)[C@@]54OC)cc3)N(C)C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C76H85N17O23/c1-10-75(45-24-50-56-41(23-40-13-11-12-14-47(40)87-56)27-91(50)70(106)44(45)31-112-71(75)107)116-74(110)115-30-39-17-21-43(22-18-39)86-67(103)49(26-53(78)95)89-65(101)37(6)82-63(99)35(4)84-69(105)58(90(7)8)68(104)83-34(3)62(98)81-36(5)64(100)88-48(25-52(77)94)66(102)85-42-19-15-38(16-20-42)29-114-73(109)93-51-28-92-57-54(60(97)55(79)33(2)59(57)96)46(32-113-72(80)108)76(92,111-9)61(51)93/h11-24,34-37,46,48-49,51,58,61H,10,25-32,79H2,1-9H3,(H2,77,94)(H2,78,95)(H2,80,108)(H,81,98)(H,82,99)(H,83,104)(H,84,105)(H,85,102)(H,86,103)(H,88,100)(H,89,101)/t34-,35-,36-,37-,46+,48-,49-,51-,58?,61?,75-,76+,93?/m0/s1
• InChIKey: ZUYUKSSXSAJRLK-VIQZDFAVSA-N
• XLogP: -1.60
• TPSA: 573.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.61
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate?

The IUPAC name of [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate (CID 118548736) is [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate?

The canonical SMILES for [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate is CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)Nc3ccc(COC(=O)N4C5[C@@H]4CN4C6=C(C(=O)C(N)=C(C)C6=O)[C@@H](COC(N)=O)[C@@]54OC)cc3)N(C)C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate?

The InChIKey is ZUYUKSSXSAJRLK-VIQZDFAVSA-N. The full InChI is InChI=1S/C76H85N17O23/c1-10-75(45-24-50-56-41(23-40-13-11-12-14-47(40)87-56)27-91(50)70(106)44(45)31-112-71(75)107)116-74(110)115-30-39-17-21-43(22-18-39)86-67(103)49(26-53(78)95)89-65(101)37(6)82-63(99)35(4)84-69(105)58(90(7)8)68(104)83-34(3)62(98)81-36(5)64(100)88-48(25-52(77)94)66(102)85-42-19-15-38(16-20-42)29-114-73(109)93-51-28-92-57-54(60(97)55(79)33(2)59(57)96)46(32-113-72(80)108)76(92,111-9)61(51)93/h11-24,34-37,46,48-49,51,58,61H,10,25-32,79H2,1-9H3,(H2,77,94)(H2,78,95)(H2,80,108)(H,81,98)(H,82,99)(H,83,104)(H,84,105)(H,85,102)(H,86,103)(H,88,100)(H,89,101)/t34-,35-,36-,37-,46+,48-,49-,51-,58?,61?,75-,76+,93?/m0/s1.

What are the key properties of [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate?

[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate has a molecular weight of 1604.61 g/mol, XLogP of -1.60, 30 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl (4S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate is sourced from PubChem (CID 118548736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).