4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

C116H152N12O48 — CID 44550788

About 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (PubChem CID 44550788) has the molecular formula C116H152N12O48 and a molecular weight of 2482.53 g/mol. Its IUPAC name is 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.

Molecular Properties

• Compound Name: 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
• PubChem CID: 44550788
• Molecular Formula: C116H152N12O48
• Molecular Weight: 2482.53 g/mol
• Exact Mass: 2480.98
• IUPAC Name: 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
• SMILES: N[C@H](CCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCC[C@@H](N)C(=O)NC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)C5=O)C(=O)NC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C116H152N12O48/c117-73(103(171)125-115(39-15-75(129)119-109(45-21-81(135)136,46-22-82(137)138)47-23-83(139)140,40-16-76(130)120-110(48-24-84(141)142,49-25-85(143)144)50-26-86(145)146)41-17-77(131)121-111(51-27-87(147)148,52-28-88(149)150)53-29-89(151)152)5-1-3-63-127-105(173)69-11-7-65-67-9-13-71-102-72(14-10-68(100(67)102)66-8-12-70(106(127)174)101(69)99(65)66)108(176)128(107(71)175)64-4-2-6-74(118)104(172)126-116(42-18-78(132)122-112(54-30-90(153)154,55-31-91(155)156)56-32-92(157)158,43-19-79(133)123-113(57-33-93(159)160,58-34-94(161)162)59-35-95(163)164)44-20-80(134)124-114(60-36-96(165)166,61-37-97(167)168)62-38-98(169)170/h7-14,73-74H,1-6,15-64,117-118H2,(H,119,129)(H,120,130)(H,121,131)(H,122,132)(H,123,133)(H,124,134)(H,125,171)(H,126,172)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)/t73-,74-/m1/s1
• InChIKey: FZMBAPOQCVMZCU-JKISBZMSSA-N
• XLogP: 7.01
• TPSA: 1031.00 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 32
• Rotatable Bonds: 92
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2482.53
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

The IUPAC name of 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (CID 44550788) is 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.

What is the SMILES notation for 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

The canonical SMILES for 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is N[C@H](CCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCC[C@@H](N)C(=O)NC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)C5=O)C(=O)NC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.

What is the InChIKey of 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

The InChIKey is FZMBAPOQCVMZCU-JKISBZMSSA-N. The full InChI is InChI=1S/C116H152N12O48/c117-73(103(171)125-115(39-15-75(129)119-109(45-21-81(135)136,46-22-82(137)138)47-23-83(139)140,40-16-76(130)120-110(48-24-84(141)142,49-25-85(143)144)50-26-86(145)146)41-17-77(131)121-111(51-27-87(147)148,52-28-88(149)150)53-29-89(151)152)5-1-3-63-127-105(173)69-11-7-65-67-9-13-71-102-72(14-10-68(100(67)102)66-8-12-70(106(127)174)101(69)99(65)66)108(176)128(107(71)175)64-4-2-6-74(118)104(172)126-116(42-18-78(132)122-112(54-30-90(153)154,55-31-91(155)156)56-32-92(157)158,43-19-79(133)123-113(57-33-93(159)160,58-34-94(161)162)59-35-95(163)164)44-20-80(134)124-114(60-36-96(165)166,61-37-97(167)168)62-38-98(169)170/h7-14,73-74H,1-6,15-64,117-118H2,(H,119,129)(H,120,130)(H,121,131)(H,122,132)(H,123,133)(H,124,134)(H,125,171)(H,126,172)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)/t73-,74-/m1/s1.

What are the key properties of 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid has a molecular weight of 2482.53 g/mol, XLogP of 7.01, 92 rotatable bonds, 28 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2R)-2-amino-6-[18-[(5R)-5-amino-6-[[1,7-bis[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]hexanoyl]amino]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is sourced from PubChem (CID 44550788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).