[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate

C71H99N11O11 — CID 146242475

About [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate

[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 146242475) has the molecular formula C71H99N11O11 and a molecular weight of 1282.64 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 146242475
• Molecular Formula: C71H99N11O11
• Molecular Weight: 1282.64 g/mol
• Exact Mass: 1281.75
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](N)CCCCNC(=O)COC1C#CCCCCC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)Nc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(N)ccc6CC[C@@H]45)[C@@H]2CC3)cc1
• InChI: InChI=1S/C71H99N11O11/c1-44(2)60(81-61(85)54(73)19-12-13-37-75-59(84)43-92-51-17-10-8-7-9-11-18-51)63(87)80-55(20-14-38-76-66(74)90)62(86)79-49-28-21-45(22-29-49)42-93-67(91)77-41-58(83)78-50-30-24-47-26-32-57-69(4,53(47)40-50)34-16-36-71(57,6)65(89)82-64(88)70(5)35-15-33-68(3)52-39-48(72)27-23-46(52)25-31-56(68)70/h21-24,27-30,39-40,44,51,54-57,60H,7-10,12-17,19-20,25-26,31-38,41-43,72-73H2,1-6H3,(H,75,84)(H,77,91)(H,78,83)(H,79,86)(H,80,87)(H,81,85)(H3,74,76,90)(H,82,88,89)/t51?,54-,55+,56-,57-,60+,68-,69-,70+,71+/m1/s1
• InChIKey: YCYSLLOGECDIRW-GTFRFSKFSA-N
• XLogP: 7.48
• TPSA: 346.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1282.64
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate (CID 146242475) is [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate is CC(C)[C@H](NC(=O)[C@H](N)CCCCNC(=O)COC1C#CCCCCC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)Nc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(N)ccc6CC[C@@H]45)[C@@H]2CC3)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is YCYSLLOGECDIRW-GTFRFSKFSA-N. The full InChI is InChI=1S/C71H99N11O11/c1-44(2)60(81-61(85)54(73)19-12-13-37-75-59(84)43-92-51-17-10-8-7-9-11-18-51)63(87)80-55(20-14-38-76-66(74)90)62(86)79-49-28-21-45(22-29-49)42-93-67(91)77-41-58(83)78-50-30-24-47-26-32-57-69(4,53(47)40-50)34-16-36-71(57,6)65(89)82-64(88)70(5)35-15-33-68(3)52-39-48(72)27-23-46(52)25-31-56(68)70/h21-24,27-30,39-40,44,51,54-57,60H,7-10,12-17,19-20,25-26,31-38,41-43,72-73H2,1-6H3,(H,75,84)(H,77,91)(H,78,83)(H,79,86)(H,80,87)(H,81,85)(H3,74,76,90)(H,82,88,89)/t51?,54-,55+,56-,57-,60+,68-,69-,70+,71+/m1/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate?

[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 1282.64 g/mol, XLogP of 7.48, 26 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 146242475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).