[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-(1,3-oxazolidin-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-(1,3-oxazolidin-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-(1,3-oxazolidin-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-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 131977432) has the molecular formula C62H78N8O13S2 and a molecular weight of 1207.48 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-(1,3-oxazolidin-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-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID	131977432
Molecular Formula	C62H78N8O13S2
Molecular Weight	1207.48 g/mol
Exact Mass	1206.51
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-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
SMILES	C=C1C[C@@H](C2NCCO2)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/C62H78N8O13S2/c1-38-28-49(56-66-21-25-80-56)69(34-38)57(72)44-30-51(76-5)53(32-47(44)63)78-23-12-7-13-24-79-54-33-48(64)45(31-52(54)77-6)58(73)70-35-39(2)29-50(70)59-68(22-26-81-59)61(75)83-37-62(3,4)85-84-27-18-55(71)65-19-20-67-60(74)82-36-46-42-16-10-8-14-40(42)41-15-9-11-17-43(41)46/h8-11,14-17,30-33,46,49-50,56,59,66H,1-2,7,12-13,18-29,34-37,63-64H2,3-6H3,(H,65,71)(H,67,74)/t49-,50-,56?,59?/m0/s1
InChIKey	WPTXWYGFPCKION-SKBYRGRSSA-N
XLogP	7.98
TPSA	257.04 Å²
H-Bond Donors	5
H-Bond Acceptors	18
Rotatable Bonds	26
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.48
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-(1,3-oxazolidin-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-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (CID 131977432) 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-(1,3-oxazolidin-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-(1,3-oxazolidin-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-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is C=C1C[C@@H](C2NCCO2)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-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is WPTXWYGFPCKION-SKBYRGRSSA-N. The full InChI is InChI=1S/C62H78N8O13S2/c1-38-28-49(56-66-21-25-80-56)69(34-38)57(72)44-30-51(76-5)53(32-47(44)63)78-23-12-7-13-24-79-54-33-48(64)45(31-52(54)77-6)58(73)70-35-39(2)29-50(70)59-68(22-26-81-59)61(75)83-37-62(3,4)85-84-27-18-55(71)65-19-20-67-60(74)82-36-46-42-16-10-8-14-40(42)41-15-9-11-17-43(41)46/h8-11,14-17,30-33,46,49-50,56,59,66H,1-2,7,12-13,18-29,34-37,63-64H2,3-6H3,(H,65,71)(H,67,74)/t49-,50-,56?,59?/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-(1,3-oxazolidin-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-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 131977432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).