(2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide

C59H100N14O16 — CID 58342355

About (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide

(2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide (PubChem CID 58342355) has the molecular formula C59H100N14O16 and a molecular weight of 1261.53 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide
• PubChem CID: 58342355
• Molecular Formula: C59H100N14O16
• Molecular Weight: 1261.53 g/mol
• Exact Mass: 1260.74
• IUPAC Name: (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide
• SMILES: CCCCCC(=O)NCCOCCNC(=O)CCC(=O)CNCC[C@H](NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)c(=O)c3c2)CC1
• InChI: InChI=1S/C59H100N14O16/c1-6-8-9-12-50(75)64-20-26-84-27-21-65-51(76)16-14-45(74)39-63-19-17-49(69-56(80)54(43(3)7-2)70-53(78)41-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-83-5)58(82)72-24-22-71(23-25-72)44-13-15-47-46(38-44)57(81)73(42-67-47)40-52(77)68-48(55(79)62-4)11-10-18-66-59(60)61/h13,15,38,42-43,48-49,54,63H,6-12,14,16-37,39-41H2,1-5H3,(H,62,79)(H,64,75)(H,65,76)(H,68,77)(H,69,80)(H,70,78)(H4,60,61,66)/t43-,48-,49-,54-/m0/s1
• InChIKey: CVRHSAAWFDJKHD-DBRQOMAHSA-N
• XLogP: -1.77
• TPSA: 391.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.53
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide?

The IUPAC name of (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide (CID 58342355) is (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide is CCCCCC(=O)NCCOCCNC(=O)CCC(=O)CNCC[C@H](NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)c(=O)c3c2)CC1.

What is the InChIKey of (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide?

The InChIKey is CVRHSAAWFDJKHD-DBRQOMAHSA-N. The full InChI is InChI=1S/C59H100N14O16/c1-6-8-9-12-50(75)64-20-26-84-27-21-65-51(76)16-14-45(74)39-63-19-17-49(69-56(80)54(43(3)7-2)70-53(78)41-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-83-5)58(82)72-24-22-71(23-25-72)44-13-15-47-46(38-44)57(81)73(42-67-47)40-52(77)68-48(55(79)62-4)11-10-18-66-59(60)61/h13,15,38,42-43,48-49,54,63H,6-12,14,16-37,39-41H2,1-5H3,(H,62,79)(H,64,75)(H,65,76)(H,68,77)(H,69,80)(H,70,78)(H4,60,61,66)/t43-,48-,49-,54-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide?

(2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide has a molecular weight of 1261.53 g/mol, XLogP of -1.77, 50 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-4-[[5-[2-[2-(hexanoylamino)ethoxy]ethylamino]-2,5-dioxopentyl]amino]-1-oxobutan-2-yl]-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 58342355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).