(2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide) — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide)

(2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide) (PubChem CID 176539964) has the molecular formula C86H99N13O21S2 and a molecular weight of 1714.94 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide).

Molecular Properties

Compound Name	(2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide)
PubChem CID	176539964
Molecular Formula	C86H99N13O21S2
Molecular Weight	1714.94 g/mol
Exact Mass	1713.65
IUPAC Name	(2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide)
SMILES	C#CC[C@H](NC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC#C)C(=O)C[C@@H](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=C(C)CN3[C@@H]2[C@@]24CC3(C)[C@]3(O)C[C@H]5CN(CCc6c([nH]c7ccccc67)[C@](C)(C5)c5cc2c(cc5OC)N(C)[C@@H]14)C3)C(=O)O.O=C=O.O=C=O
InChI	InChI=1S/C84H99N13O17S2.2CO2/c1-10-15-58(88-65(101)26-24-50(71(104)105)32-61(98)49-22-19-47(20-23-49)21-25-52-39-86-68-66(87-52)70(103)92-77(85)91-68)62(99)31-46(5)69(102)90-59(16-11-2)63(100)33-51(72(106)107)42-116-115-30-29-114-78(110)94-93-76(109)84(112)74-83-43-80(7,97-40-45(4)36-81(12-3,73(83)97)75(84)108)82(111)38-48-37-79(6,56-34-55(83)60(95(74)8)35-64(56)113-9)67-54(27-28-96(41-48)44-82)53-17-13-14-18-57(53)89-67;2*2-1-3/h1-2,13-14,17-20,22-23,34-36,39,46,48,50-51,58-59,73-75,89,108,111-112H,12,15-16,21,24-33,37-38,40-44H2,3-9H3,(H,88,101)(H,90,102)(H,93,109)(H,94,110)(H,104,105)(H,106,107)(H3,85,86,91,92,103);;/t46-,48+,50-,51+,58+,59+,73+,74-,75-,79-,80?,81-,82+,83-,84+;;/m1../s1
InChIKey	OBNRYJRZTGPGTN-STAWQODQSA-N
XLogP	4.24
TPSA	512.70 Å²
H-Bond Donors	12
H-Bond Acceptors	28
Rotatable Bonds	31
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.94
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide)?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide) (CID 176539964) is (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide).

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide)?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide) is C#CC[C@H](NC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC#C)C(=O)C[C@@H](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=C(C)CN3[C@@H]2[C@@]24CC3(C)[C@]3(O)C[C@H]5CN(CCc6c([nH]c7ccccc67)[C@](C)(C5)c5cc2c(cc5OC)N(C)[C@@H]14)C3)C(=O)O.O=C=O.O=C=O.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide)?

The InChIKey is OBNRYJRZTGPGTN-STAWQODQSA-N. The full InChI is InChI=1S/C84H99N13O17S2.2CO2/c1-10-15-58(88-65(101)26-24-50(71(104)105)32-61(98)49-22-19-47(20-23-49)21-25-52-39-86-68-66(87-52)70(103)92-77(85)91-68)62(99)31-46(5)69(102)90-59(16-11-2)63(100)33-51(72(106)107)42-116-115-30-29-114-78(110)94-93-76(109)84(112)74-83-43-80(7,97-40-45(4)36-81(12-3,73(83)97)75(84)108)82(111)38-48-37-79(6,56-34-55(83)60(95(74)8)35-64(56)113-9)67-54(27-28-96(41-48)44-82)53-17-13-14-18-57(53)89-67;2*2-1-3/h1-2,13-14,17-20,22-23,34-36,39,46,48,50-51,58-59,73-75,89,108,111-112H,12,15-16,21,24-33,37-38,40-44H2,3-9H3,(H,88,101)(H,90,102)(H,93,109)(H,94,110)(H,104,105)(H,106,107)(H3,85,86,91,92,103);;/t46-,48+,50-,51+,58+,59+,73+,74-,75-,79-,80?,81-,82+,83-,84+;;/m1../s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide)?

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-methyl-4-oxooct-7-ynoyl]amino]-2-[[2-[[[(1R,4S,6S,20R,26R,27S,28R,29R,34R)-29-ethyl-4,27,28-trihydroxy-22-methoxy-3,20,25,31-tetramethyl-8,18,25,33-tetrazadecacyclo[19.13.2.14,8.16,20.01,26.03,33.011,19.012,17.024,35.029,34]octatriaconta-11(19),12,14,16,21,23,30,35-octaene-27-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;bis(carbon dioxide) is sourced from PubChem (CID 176539964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).