(2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

C64H90N10O12 — CID 171492603

About (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 171492603) has the molecular formula C64H90N10O12 and a molecular weight of 1191.48 g/mol. Its IUPAC name is (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 171492603
• Molecular Formula: C64H90N10O12
• Molecular Weight: 1191.48 g/mol
• Exact Mass: 1190.67
• IUPAC Name: (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCCOCCNc1c(NCCOCCO[C@@H]2Cc3ccccc3[C@@H]2NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)c(=O)c1=O)C1=CCCCC1
• InChI: InChI=1S/C64H90N10O12/c1-39(65-3)59(77)69-51(41-17-7-5-8-18-41)63(81)73-29-15-25-47(73)61(79)71-53-45-23-13-11-21-43(45)37-49(53)85-35-33-83-31-27-67-55-56(58(76)57(55)75)68-28-32-84-34-36-86-50-38-44-22-12-14-24-46(44)54(50)72-62(80)48-26-16-30-74(48)64(82)52(42-19-9-6-10-20-42)70-60(78)40(2)66-4/h11-14,17,21-24,39-40,42,47-54,65-68H,5-10,15-16,18-20,25-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t39-,40-,47-,48-,49+,50+,51-,52-,53-,54-/m0/s1
• InChIKey: VJZPZFMBKDEIEO-HFYWRKIQSA-N
• XLogP: 2.99
• TPSA: 276.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.48
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 171492603) is (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCCOCCNc1c(NCCOCCO[C@@H]2Cc3ccccc3[C@@H]2NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)c(=O)c1=O)C1=CCCCC1.

What is the InChIKey of (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is VJZPZFMBKDEIEO-HFYWRKIQSA-N. The full InChI is InChI=1S/C64H90N10O12/c1-39(65-3)59(77)69-51(41-17-7-5-8-18-41)63(81)73-29-15-25-47(73)61(79)71-53-45-23-13-11-21-43(45)37-49(53)85-35-33-83-31-27-67-55-56(58(76)57(55)75)68-28-32-84-34-36-86-50-38-44-22-12-14-24-46(44)54(50)72-62(80)48-26-16-30-74(48)64(82)52(42-19-9-6-10-20-42)70-60(78)40(2)66-4/h11-14,17,21-24,39-40,42,47-54,65-68H,5-10,15-16,18-20,25-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t39-,40-,47-,48-,49+,50+,51-,52-,53-,54-/m0/s1.

What are the key properties of (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 1191.48 g/mol, XLogP of 2.99, 30 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,2R)-2-[2-[2-[[2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171492603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).