2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium

C103H155N25O16+2 — CID 91208014

About 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium

2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium (PubChem CID 91208014) has the molecular formula C103H155N25O16+2 and a molecular weight of 1999.53 g/mol. Its IUPAC name is 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium.

Molecular Properties

• Compound Name: 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium
• PubChem CID: 91208014
• Molecular Formula: C103H155N25O16+2
• Molecular Weight: 1999.53 g/mol
• Exact Mass: 1998.21
• IUPAC Name: 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium
• SMILES: CCNC(=O)[C@H](CC(=O)NCCNCC[NH3+])NC(=O)[C@@H](CC(=O)NCCNCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CCCc1cn(CCOCCN=[N+]=[N-])nn1
• InChI: InChI=1S/C103H153N25O16/c1-12-109-92(132)87(63-90(130)110-47-45-107-43-41-104)123-103(143)88(64-91(131)111-48-46-108-44-42-105)124-102(142)86(62-75-37-26-17-27-38-75)122-101(141)85(61-74-35-24-16-25-36-74)121-100(140)84(60-73-33-22-15-23-34-73)120-99(139)83(59-72-31-20-14-21-32-72)119-98(138)82(58-71-29-18-13-19-30-71)118-97(137)81(57-70(10)11)117-96(136)80(56-69(8)9)116-95(135)79(55-68(6)7)115-94(134)78(54-67(4)5)114-93(133)77(53-66(2)3)113-89(129)40-28-39-76-65-128(127-125-76)50-52-144-51-49-112-126-106/h13-27,29-38,65-70,77-88,107-108H,12,28,39-64,104-105H2,1-11H3,(H,109,132)(H,110,130)(H,111,131)(H,113,129)(H,114,133)(H,115,134)(H,116,135)(H,117,136)(H,118,137)(H,119,138)(H,120,139)(H,121,140)(H,122,141)(H,123,143)(H,124,142)/p+2/t77-,78-,79-,80-,81-,82+,83+,84+,85+,86+,87+,88-/m1/s1
• InChIKey: KJBSJSNHACLNJC-FXHBVWFLSA-P
• XLogP: 1.00
• TPSA: 604.54 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 69
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.53
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium?

The IUPAC name of 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium (CID 91208014) is 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium.

What is the SMILES notation for 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium?

The canonical SMILES for 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium is CCNC(=O)[C@H](CC(=O)NCCNCC[NH3+])NC(=O)[C@@H](CC(=O)NCCNCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CCCc1cn(CCOCCN=[N+]=[N-])nn1.

What is the InChIKey of 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium?

The InChIKey is KJBSJSNHACLNJC-FXHBVWFLSA-P. The full InChI is InChI=1S/C103H153N25O16/c1-12-109-92(132)87(63-90(130)110-47-45-107-43-41-104)123-103(143)88(64-91(131)111-48-46-108-44-42-105)124-102(142)86(62-75-37-26-17-27-38-75)122-101(141)85(61-74-35-24-16-25-36-74)121-100(140)84(60-73-33-22-15-23-34-73)120-99(139)83(59-72-31-20-14-21-32-72)119-98(138)82(58-71-29-18-13-19-30-71)118-97(137)81(57-70(10)11)117-96(136)80(56-69(8)9)116-95(135)79(55-68(6)7)115-94(134)78(54-67(4)5)114-93(133)77(53-66(2)3)113-89(129)40-28-39-76-65-128(127-125-76)50-52-144-51-49-112-126-106/h13-27,29-38,65-70,77-88,107-108H,12,28,39-64,104-105H2,1-11H3,(H,109,132)(H,110,130)(H,111,131)(H,113,129)(H,114,133)(H,115,134)(H,116,135)(H,117,136)(H,118,137)(H,119,138)(H,120,139)(H,121,140)(H,122,141)(H,123,143)(H,124,142)/p+2/t77-,78-,79-,80-,81-,82+,83+,84+,85+,86+,87+,88-/m1/s1.

What are the key properties of 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium?

2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium has a molecular weight of 1999.53 g/mol, XLogP of 1.00, 69 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3S)-3-[[(2R)-4-[2-(2-azaniumylethylamino)ethylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]butanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-(ethylamino)-4-oxobutanoyl]amino]ethylamino]ethylazanium is sourced from PubChem (CID 91208014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).