1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine

C140H290N40O35 — CID 101237133

About 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine

1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine (PubChem CID 101237133) has the molecular formula C140H290N40O35 and a molecular weight of 3094.11 g/mol. Its IUPAC name is 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine
• PubChem CID: 101237133
• Molecular Formula: C140H290N40O35
• Molecular Weight: 3094.11 g/mol
• Exact Mass: 3092.21
• IUPAC Name: 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine
• SMILES: NCCCOCCOCCOCCCN/C(N)=N/CCCOCCOCCOCCCN/C(N)=N/CCCC(=O)N1CCN(C(=O)CCC/N=C(\N)NCCCOCCOCCOCCC/N=C(\N)NCCCOCCOCCOCCCN)CCN(C(=O)CCC/N=C(\N)NCCCOCCOCCOCCC/N=C(\N)NCCCOCCOCCOCCCN)CCN(C(=O)CCC/N=C(\N)NCCCOCCOCCOCCC/N=C(\N)NCCCOCCOCCOCCCN)CCN(C(=O)CCC/N=C(\N)NCCCOCCOCCOCCC/N=C(\N)NCCCOCCOCCOCCCN)CC1
• InChI: InChI=1S/C140H290N40O35/c141-31-6-66-186-86-106-206-111-91-196-76-16-46-166-136(151)171-51-21-81-201-101-121-211-116-96-191-71-11-41-161-131(146)156-36-1-26-126(181)176-56-58-177(127(182)27-2-37-157-132(147)162-42-12-72-192-97-117-212-122-102-202-82-22-52-172-137(152)167-47-17-77-197-92-112-207-107-87-187-67-7-32-142)60-62-179(129(184)29-4-39-159-134(149)164-44-14-74-194-99-119-214-124-104-204-84-24-54-174-139(154)169-49-19-79-199-94-114-209-109-89-189-69-9-34-144)64-65-180(130(185)30-5-40-160-135(150)165-45-15-75-195-100-120-215-125-105-205-85-25-55-175-140(155)170-50-20-80-200-95-115-210-110-90-190-70-10-35-145)63-61-178(59-57-176)128(183)28-3-38-158-133(148)163-43-13-73-193-98-118-213-123-103-203-83-23-53-173-138(153)168-48-18-78-198-93-113-208-108-88-188-68-8-33-143/h1-125,141-145H2,(H3,146,156,161)(H3,147,157,162)(H3,148,158,163)(H3,149,159,164)(H3,150,160,165)(H3,151,166,171)(H3,152,167,172)(H3,153,168,173)(H3,154,169,174)(H3,155,170,175)
• InChIKey: ZNGMKNMGWGKWGY-UHFFFAOYSA-N
• XLogP: -4.82
• TPSA: 1012.65 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 50
• Rotatable Bonds: 155
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3094.11
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	50

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 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine?

The IUPAC name of 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine (CID 101237133) is 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine.

What is the SMILES notation for 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine?

The canonical SMILES for 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine is NCCCOCCOCCOCCCN/C(N)=N/CCCOCCOCCOCCCN/C(N)=N/CCCC(=O)N1CCN(C(=O)CCC/N=C(\N)NCCCOCCOCCOCCC/N=C(\N)NCCCOCCOCCOCCCN)CCN(C(=O)CCC/N=C(\N)NCCCOCCOCCOCCC/N=C(\N)NCCCOCCOCCOCCCN)CCN(C(=O)CCC/N=C(\N)NCCCOCCOCCOCCC/N=C(\N)NCCCOCCOCCOCCCN)CCN(C(=O)CCC/N=C(\N)NCCCOCCOCCOCCC/N=C(\N)NCCCOCCOCCOCCCN)CC1.

What is the InChIKey of 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine?

The InChIKey is ZNGMKNMGWGKWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H290N40O35/c141-31-6-66-186-86-106-206-111-91-196-76-16-46-166-136(151)171-51-21-81-201-101-121-211-116-96-191-71-11-41-161-131(146)156-36-1-26-126(181)176-56-58-177(127(182)27-2-37-157-132(147)162-42-12-72-192-97-117-212-122-102-202-82-22-52-172-137(152)167-47-17-77-197-92-112-207-107-87-187-67-7-32-142)60-62-179(129(184)29-4-39-159-134(149)164-44-14-74-194-99-119-214-124-104-204-84-24-54-174-139(154)169-49-19-79-199-94-114-209-109-89-189-69-9-34-144)64-65-180(130(185)30-5-40-160-135(150)165-45-15-75-195-100-120-215-125-105-205-85-25-55-175-140(155)170-50-20-80-200-95-115-210-110-90-190-70-10-35-145)63-61-178(59-57-176)128(183)28-3-38-158-133(148)163-43-13-73-193-98-118-213-123-103-203-83-23-53-173-138(153)168-48-18-78-198-93-113-208-108-88-188-68-8-33-143/h1-125,141-145H2,(H3,146,156,161)(H3,147,157,162)(H3,148,158,163)(H3,149,159,164)(H3,150,160,165)(H3,151,166,171)(H3,152,167,172)(H3,153,168,173)(H3,154,169,174)(H3,155,170,175).

What are the key properties of 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine?

1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine has a molecular weight of 3094.11 g/mol, XLogP of -4.82, 155 rotatable bonds, 25 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-oxo-4-[4,7,10,13-tetrakis[4-[[amino-[3-[2-[2-[3-[[amino-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]methylidene]amino]propoxy]ethoxy]ethoxy]propylamino]methylidene]amino]butanoyl]-1,4,7,10,13-pentazacyclopentadec-1-yl]butyl]guanidine is sourced from PubChem (CID 101237133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).