(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide (PubChem CID 58672586) has the molecular formula C55H80N18O11 and a molecular weight of 1169.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide
PubChem CID	58672586
Molecular Formula	C55H80N18O11
Molecular Weight	1169.36 g/mol
Exact Mass	1168.63
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide
SMILES	CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NC)c(=O)c3c2)CC1
InChI	InChI=1S/C55H80N18O11/c1-7-31(4)46(57)52(82)65-32(5)53(83)72-19-17-71(18-20-72)35-12-15-38-37(24-35)54(84)73(29-64-38)27-45(76)66-39(9-8-16-62-55(58)59)48(78)69-42(23-34-26-61-28-63-34)51(81)68-41(22-33-10-13-36(74)14-11-33)50(80)67-40(21-30(2)3)49(79)70-43(25-44(56)75)47(77)60-6/h10-15,24,26,28-32,39-43,46,74H,7-9,16-23,25,27,57H2,1-6H3,(H2,56,75)(H,60,77)(H,61,63)(H,65,82)(H,66,76)(H,67,80)(H,68,81)(H,69,78)(H,70,79)(H4,58,59,62)/t31-,32-,39-,40-,41-,42-,43-,46-/m0/s1
InChIKey	UXZXCHFTFNPJND-LYPNJVQESA-N
XLogP	-3.02
TPSA	444.56 Å²
H-Bond Donors	13
H-Bond Acceptors	17
Rotatable Bonds	30
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.36
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide (CID 58672586) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide is CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NC)c(=O)c3c2)CC1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide?

The InChIKey is UXZXCHFTFNPJND-LYPNJVQESA-N. The full InChI is InChI=1S/C55H80N18O11/c1-7-31(4)46(57)52(82)65-32(5)53(83)72-19-17-71(18-20-72)35-12-15-38-37(24-35)54(84)73(29-64-38)27-45(76)66-39(9-8-16-62-55(58)59)48(78)69-42(23-34-26-61-28-63-34)51(81)68-41(22-33-10-13-36(74)14-11-33)50(80)67-40(21-30(2)3)49(79)70-43(25-44(56)75)47(77)60-6/h10-15,24,26,28-32,39-43,46,74H,7-9,16-23,25,27,57H2,1-6H3,(H2,56,75)(H,60,77)(H,61,63)(H,65,82)(H,66,76)(H,67,80)(H,68,81)(H,69,78)(H,70,79)(H4,58,59,62)/t31-,32-,39-,40-,41-,42-,43-,46-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide?

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-methylbutanediamide is sourced from PubChem (CID 58672586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).