(2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C86H108N22O27 — CID 155033385

About (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 155033385) has the molecular formula C86H108N22O27 and a molecular weight of 1881.94 g/mol. Its IUPAC name is (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 155033385
• Molecular Formula: C86H108N22O27
• Molecular Weight: 1881.94 g/mol
• Exact Mass: 1880.78
• IUPAC Name: (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCn2cc(C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5[nH]c(N)nc(=O)c5n4)cc3)C(=O)O)C(N)=O)nn2)cc1
• InChI: InChI=1S/C86H108N22O27/c1-3-55-56-37-54(109)18-19-61(56)99-71-57(55)43-108-66(71)38-59-58(80(108)121)45-133-82(124)86(59,4-2)135-85(126)134-44-48-10-14-51(15-11-48)97-77(118)63(9-7-23-93-84(90)125)98-69(112)47-132-46-68(111)92-24-26-127-28-30-129-32-34-131-35-33-130-31-29-128-27-25-107-42-52(105-106-107)36-65(102-76(117)60(87)39-70(113)114)78(119)100-62(73(88)115)8-5-6-22-91-67(110)21-20-64(81(122)123)101-75(116)49-12-16-50(17-13-49)94-40-53-41-95-74-72(96-53)79(120)104-83(89)103-74/h10-19,37-38,41-42,60,62-65,94,109H,3-9,20-36,39-40,43-47,87H2,1-2H3,(H2,88,115)(H,91,110)(H,92,111)(H,97,118)(H,98,112)(H,100,119)(H,101,116)(H,102,117)(H,113,114)(H,122,123)(H3,90,93,125)(H3,89,95,103,104,120)/t60-,62-,63-,64-,65-,86-/m0/s1
• InChIKey: QIEQPAZZJCXRIO-GHFGKXNBSA-N
• XLogP: -0.94
• TPSA: 715.15 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 57
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.94
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 155033385) is (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCn2cc(C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5[nH]c(N)nc(=O)c5n4)cc3)C(=O)O)C(N)=O)nn2)cc1.

What is the InChIKey of (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is QIEQPAZZJCXRIO-GHFGKXNBSA-N. The full InChI is InChI=1S/C86H108N22O27/c1-3-55-56-37-54(109)18-19-61(56)99-71-57(55)43-108-66(71)38-59-58(80(108)121)45-133-82(124)86(59,4-2)135-85(126)134-44-48-10-14-51(15-11-48)97-77(118)63(9-7-23-93-84(90)125)98-69(112)47-132-46-68(111)92-24-26-127-28-30-129-32-34-131-35-33-130-31-29-128-27-25-107-42-52(105-106-107)36-65(102-76(117)60(87)39-70(113)114)78(119)100-62(73(88)115)8-5-6-22-91-67(110)21-20-64(81(122)123)101-75(116)49-12-16-50(17-13-49)94-40-53-41-95-74-72(96-53)79(120)104-83(89)103-74/h10-19,37-38,41-42,60,62-65,94,109H,3-9,20-36,39-40,43-47,87H2,1-2H3,(H2,88,115)(H,91,110)(H,92,111)(H,97,118)(H,98,112)(H,100,119)(H,101,116)(H,102,117)(H,113,114)(H,122,123)(H3,90,93,125)(H3,89,95,103,104,120)/t60-,62-,63-,64-,65-,86-/m0/s1.

What are the key properties of (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1881.94 g/mol, XLogP of -0.94, 57 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155033385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).