Tpqrarrrkkrm

C₆₄H₁₂₂N₃₀O₁₅S — CID 44585051

About Tpqrarrrkkrm

Tpqrarrrkkrm (PubChem CID 44585051) has the molecular formula C₆₄H₁₂₂N₃₀O₁₅S and a molecular weight of 1583.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: Tpqrarrrkkrm
• PubChem CID: 44585051
• Molecular Formula: C₆₄H₁₂₂N₃₀O₁₅S
• Molecular Weight: 1583.94 g/mol
• Exact Mass: 1582.94
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C64H122N30O15S/c1-34(84-49(98)38(16-8-27-79-60(69)70)88-56(105)43(22-23-46(67)96)92-57(106)45-21-13-32-94(45)58(107)47(68)35(2)95)48(97)85-39(17-9-28-80-61(71)72)52(101)89-41(19-11-30-82-63(75)76)54(103)90-40(18-10-29-81-62(73)74)53(102)87-36(14-4-6-25-65)50(99)86-37(15-5-7-26-66)51(100)91-42(20-12-31-83-64(77)78)55(104)93-44(59(108)109)24-33-110-3/h34-45,47,95H,4-33,65-66,68H2,1-3H3,(H2,67,96)(H,84,98)(H,85,97)(H,86,99)(H,87,102)(H,88,105)(H,89,101)(H,90,103)(H,91,100)(H,92,106)(H,93,104)(H,108,109)(H4,69,70,79)(H4,71,72,80)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)/t34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1
• InChIKey: MECVDERGJXREDP-MZLDAGKZSA-N
• XLogP: -10.82
• TPSA: 811.99 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 23
• Rotatable Bonds: 57
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.94
LogP ≤ 5	-10.82
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tpqrarrrkkrm?

The IUPAC name of Tpqrarrrkkrm (CID 44585051) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for Tpqrarrrkkrm?

The canonical SMILES for Tpqrarrrkkrm is CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O.

What is the InChIKey of Tpqrarrrkkrm?

The InChIKey is MECVDERGJXREDP-MZLDAGKZSA-N. The full InChI is InChI=1S/C64H122N30O15S/c1-34(84-49(98)38(16-8-27-79-60(69)70)88-56(105)43(22-23-46(67)96)92-57(106)45-21-13-32-94(45)58(107)47(68)35(2)95)48(97)85-39(17-9-28-80-61(71)72)52(101)89-41(19-11-30-82-63(75)76)54(103)90-40(18-10-29-81-62(73)74)53(102)87-36(14-4-6-25-65)50(99)86-37(15-5-7-26-66)51(100)91-42(20-12-31-83-64(77)78)55(104)93-44(59(108)109)24-33-110-3/h34-45,47,95H,4-33,65-66,68H2,1-3H3,(H2,67,96)(H,84,98)(H,85,97)(H,86,99)(H,87,102)(H,88,105)(H,89,101)(H,90,103)(H,91,100)(H,92,106)(H,93,104)(H,108,109)(H4,69,70,79)(H4,71,72,80)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)/t34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1.

What are the key properties of Tpqrarrrkkrm?

Tpqrarrrkkrm has a molecular weight of 1583.94 g/mol, XLogP of -10.82, 57 rotatable bonds, 26 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for Tpqrarrrkkrm is sourced from PubChem (CID 44585051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 44585051 — identifiers, structure, computed properties (public domain)

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