(2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide

(2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide (PubChem CID 158222702) has the molecular formula C76H90N12O17S2 and a molecular weight of 1507.76 g/mol. Its IUPAC name is (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide.

Molecular Properties

Compound Name	(2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide
PubChem CID	158222702
Molecular Formula	C76H90N12O17S2
Molecular Weight	1507.76 g/mol
Exact Mass	1506.60
IUPAC Name	(2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;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](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)CC(O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O.O=C=O
InChI	InChI=1S/C75H90N12O15S2.CO2/c1-7-13-53(79-58(90)23-21-45(63(92)93)32-55(88)44-19-16-42(17-20-44)18-22-47-38-77-61-59(78-47)62(91)82-69(76)81-61)56(89)33-46(64(94)95)40-104-103-31-30-102-70(98)84-83-68(97)75(100)66-74(26-29-87-27-12-25-73(9-3,65(74)87)67(75)96)50-34-51(57(101-6)35-54(50)85(66)5)71(4)36-43-37-72(99,8-2)41-86(39-43)28-24-49-48-14-10-11-15-52(48)80-60(49)71;2-1-3/h1,10-12,14-17,19-20,25,34-35,38,43,45-46,53,65-67,80,96,99-100H,8-9,13,18,21-24,26-33,36-37,39-41H2,2-6H3,(H,79,90)(H,83,97)(H,84,98)(H,92,93)(H,94,95)(H3,76,77,81,82,91);/t43-,45+,46+,53-,65-,66+,67+,71+,72?,73+,74+,75-;/m0./s1
InChIKey	GDKXLKOGMHZHMB-RDFKOKLQSA-N
XLogP	4.97
TPSA	432.39 Å²
H-Bond Donors	11
H-Bond Acceptors	24
Rotatable Bonds	27
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.76
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

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 (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide?

The IUPAC name of (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide (CID 158222702) is (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide.

What is the SMILES notation for (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide?

The canonical SMILES for (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;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](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)CC(O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O.O=C=O.

What is the InChIKey of (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide?

The InChIKey is GDKXLKOGMHZHMB-RDFKOKLQSA-N. The full InChI is InChI=1S/C75H90N12O15S2.CO2/c1-7-13-53(79-58(90)23-21-45(63(92)93)32-55(88)44-19-16-42(17-20-44)18-22-47-38-77-61-59(78-47)62(91)82-69(76)81-61)56(89)33-46(64(94)95)40-104-103-31-30-102-70(98)84-83-68(97)75(100)66-74(26-29-87-27-12-25-73(9-3,65(74)87)67(75)96)50-34-51(57(101-6)35-54(50)85(66)5)71(4)36-43-37-72(99,8-2)41-86(39-43)28-24-49-48-14-10-11-15-52(48)80-60(49)71;2-1-3/h1,10-12,14-17,19-20,25,34-35,38,43,45-46,53,65-67,80,96,99-100H,8-9,13,18,21-24,26-33,36-37,39-41H2,2-6H3,(H,79,90)(H,83,97)(H,84,98)(H,92,93)(H,94,95)(H3,76,77,81,82,91);/t43-,45+,46+,53-,65-,66+,67+,71+,72?,73+,74+,75-;/m0./s1.

What are the key properties of (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide?

Where does this data come from?

All data for (2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide is sourced from PubChem (CID 158222702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).