(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid

C96H141N15O27S2 — CID 155048972

About (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid

(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid (PubChem CID 155048972) has the molecular formula C96H141N15O27S2 and a molecular weight of 2001.40 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid
• PubChem CID: 155048972
• Molecular Formula: C96H141N15O27S2
• Molecular Weight: 2001.40 g/mol
• Exact Mass: 1999.96
• IUPAC Name: (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid
• SMILES: CCN1CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@@H](C)NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)CCC[C@@](O)(CC)C1
• InChI: InChI=1S/C96H141N15O27S2/c1-8-92(122)25-13-27-94(89(120)125-7,80-70(23-31-110(10-3)64-92)69-15-11-12-16-73(69)104-80)72-59-71-75(60-76(72)124-6)109(5)86-95(71)28-32-111-30-14-26-93(9-2,85(95)111)87(118)96(86,123)88(119)107-108-91(121)138-57-58-139-140-63-74(84(116)117)103-78(113)24-33-126-35-37-128-39-41-130-43-45-132-47-49-134-51-53-136-55-56-137-54-52-135-50-48-133-46-44-131-42-40-129-38-36-127-34-29-98-77(112)22-17-65(4)101-82(114)66-18-20-67(21-19-66)99-61-68-62-100-81-79(102-68)83(115)106-90(97)105-81/h11-12,14-16,18-21,26,59-60,62,65,74,85-87,99,104,118,122-123H,8-10,13,17,22-25,27-58,61,63-64H2,1-7H3,(H,98,112)(H,101,114)(H,103,113)(H,107,119)(H,108,121)(H,116,117)(H3,97,100,105,106,115)/t65-,74+,85+,86-,87-,92+,93-,94+,95-,96+/m1/s1
• InChIKey: RXTNEQRUMMJZOX-AELGJIANSA-N
• XLogP: 4.26
• TPSA: 534.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 62
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2001.40
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid (CID 155048972) is (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid is CCN1CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@@H](C)NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)CCC[C@@](O)(CC)C1.

What is the InChIKey of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid?

The InChIKey is RXTNEQRUMMJZOX-AELGJIANSA-N. The full InChI is InChI=1S/C96H141N15O27S2/c1-8-92(122)25-13-27-94(89(120)125-7,80-70(23-31-110(10-3)64-92)69-15-11-12-16-73(69)104-80)72-59-71-75(60-76(72)124-6)109(5)86-95(71)28-32-111-30-14-26-93(9-2,85(95)111)87(118)96(86,123)88(119)107-108-91(121)138-57-58-139-140-63-74(84(116)117)103-78(113)24-33-126-35-37-128-39-41-130-43-45-132-47-49-134-51-53-136-55-56-137-54-52-135-50-48-133-46-44-131-42-40-129-38-36-127-34-29-98-77(112)22-17-65(4)101-82(114)66-18-20-67(21-19-66)99-61-68-62-100-81-79(102-68)83(115)106-90(97)105-81/h11-12,14-16,18-21,26,59-60,62,65,74,85-87,99,104,118,122-123H,8-10,13,17,22-25,27-58,61,63-64H2,1-7H3,(H,98,112)(H,101,114)(H,103,113)(H,107,119)(H,108,121)(H,116,117)(H3,97,100,105,106,115)/t65-,74+,85+,86-,87-,92+,93-,94+,95-,96+/m1/s1.

What are the key properties of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid?

(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid has a molecular weight of 2001.40 g/mol, XLogP of 4.26, 62 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-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]propanoic acid is sourced from PubChem (CID 155048972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).