[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 157147113) has the molecular formula C63H79N7O13S2 and a molecular weight of 1206.49 g/mol. Its IUPAC name is [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name	[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID	157147113
Molecular Formula	C63H79N7O13S2
Molecular Weight	1206.49 g/mol
Exact Mass	1205.52
IUPAC Name	[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
SMILES	C=C1C[C@@H](C2CCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC(C)(C)SSCCC(=O)NCCNC(=O)OCC4c5ccccc5-c5ccccc54)cc3OC)cc2N)C1
InChI	InChI=1S/C63H79N7O13S2/c1-39-29-50(52-19-14-26-78-52)69(35-39)58(72)45-31-53(76-5)55(33-48(45)64)79-24-12-7-13-25-80-56-34-49(65)46(32-54(56)77-6)59(73)70-36-40(2)30-51(70)60-68(23-27-81-60)62(75)83-38-63(3,4)85-84-28-20-57(71)66-21-22-67-61(74)82-37-47-43-17-10-8-15-41(43)42-16-9-11-18-44(42)47/h8-11,15-18,31-34,47,50-52,60H,1-2,7,12-14,19-30,35-38,64-65H2,3-6H3,(H,66,71)(H,67,74)/t50-,51-,52?,60?/m0/s1
InChIKey	NQCPTXQSTJVPNK-AIXIEJEISA-N
XLogP	9.22
TPSA	245.01 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	26
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.49
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (CID 157147113) is [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is C=C1C[C@@H](C2CCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC(C)(C)SSCCC(=O)NCCNC(=O)OCC4c5ccccc5-c5ccccc54)cc3OC)cc2N)C1.

What is the InChIKey of [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is NQCPTXQSTJVPNK-AIXIEJEISA-N. The full InChI is InChI=1S/C63H79N7O13S2/c1-39-29-50(52-19-14-26-78-52)69(35-39)58(72)45-31-53(76-5)55(33-48(45)64)79-24-12-7-13-25-80-56-34-49(65)46(32-54(56)77-6)59(73)70-36-40(2)30-51(70)60-68(23-27-81-60)62(75)83-38-63(3,4)85-84-28-20-57(71)66-21-22-67-61(74)82-37-47-43-17-10-8-15-41(43)42-16-9-11-18-44(42)47/h8-11,15-18,31-34,47,50-52,60H,1-2,7,12-14,19-30,35-38,64-65H2,3-6H3,(H,66,71)(H,67,74)/t50-,51-,52?,60?/m0/s1.

What are the key properties of [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

Where does this data come from?

All data for [2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 157147113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).