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

C59H89N19O11 — CID 58672632

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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide (PubChem CID 58672632) has the molecular formula C59H89N19O11 and a molecular weight of 1240.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide
• PubChem CID: 58672632
• Molecular Formula: C59H89N19O11
• Molecular Weight: 1240.48 g/mol
• Exact Mass: 1239.70
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)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)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NC)c(=O)c3c2)CC1
• InChI: InChI=1S/C59H89N19O11/c1-7-35(4)50(62)55(86)71-43(11-8-9-19-60)58(89)77-23-21-76(22-24-77)38-15-18-41-40(28-38)56(87)78(33-69-41)31-49(81)70-42(12-10-20-67-59(63)64)52(83)72-44(27-37-30-66-32-68-37)53(84)74-46(26-36-13-16-39(79)17-14-36)57(88)75(6)47(25-34(2)3)54(85)73-45(29-48(61)80)51(82)65-5/h13-18,28,30,32-35,42-47,50,79H,7-12,19-27,29,31,60,62H2,1-6H3,(H2,61,80)(H,65,82)(H,66,68)(H,70,81)(H,71,86)(H,72,83)(H,73,85)(H,74,84)(H4,63,64,67)/t35-,42-,43-,44-,45-,46-,47-,50-/m0/s1
• InChIKey: HFKFJENRIWRTBZ-SHRRBDNCSA-N
• XLogP: -2.57
• TPSA: 461.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.48
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide (CID 58672632) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)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)[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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide?

The InChIKey is HFKFJENRIWRTBZ-SHRRBDNCSA-N. The full InChI is InChI=1S/C59H89N19O11/c1-7-35(4)50(62)55(86)71-43(11-8-9-19-60)58(89)77-23-21-76(22-24-77)38-15-18-41-40(28-38)56(87)78(33-69-41)31-49(81)70-42(12-10-20-67-59(63)64)52(83)72-44(27-37-30-66-32-68-37)53(84)74-46(26-36-13-16-39(79)17-14-36)57(88)75(6)47(25-34(2)3)54(85)73-45(29-48(61)80)51(82)65-5/h13-18,28,30,32-35,42-47,50,79H,7-12,19-27,29,31,60,62H2,1-6H3,(H2,61,80)(H,65,82)(H,66,68)(H,70,81)(H,71,86)(H,72,83)(H,73,85)(H,74,84)(H4,63,64,67)/t35-,42-,43-,44-,45-,46-,47-,50-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide has a molecular weight of 1240.48 g/mol, XLogP of -2.57, 34 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-N-methylbutanediamide is sourced from PubChem (CID 58672632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).